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1 hit(s) found in 0.04 seconds
Search term: WQZGKKKJIJFFOK-GASJEMHNBW
Found by InChIKey (full match)
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ChemSpider ID: |
5589
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Empirical Formula: |
C6H12O6
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Molecular Weight: |
180.1559
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Nominal Mass: |
180
Da
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Average Mass: |
180.1559
Da
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Monoisotopic Mass: |
180.063388
Da
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Systematic Name: |
(3R,4S,5S,6R)-6-(hydroxymethyl)tetrahydropyran-2,3,4,5-tetrol
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SMILES: |
O[C@H]1[C@H](O)[C@H](OC(O)[C@@H]1O)CO
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InChI: |
InChI=1/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6?/m1/s1
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InChIKey: |
WQZGKKKJIJFFOK-GASJEMHNBW
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Std. InChI: |
InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6?/m1/s1
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Std. InChIKey: |
WQZGKKKJIJFFOK-GASJEMHNSA-N
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Links & References
Tapan Sanghvi, Nina Ni, Michael Mayersohn, Samuel H. Yalkowsky.
Predicting Passive Intestinal Absorption Using A Single Parameter, QSAR Comb. Sci. 2003, 22(2), 247-257
131 compounds and their 'Fraction Absorbed' values have been obtained from the table given in the paper. Some compounds had multiple values reported (as obtained from various references). These have been averaged and provided by us in the SDF and AMP files. The "Sanghvi_values.txt" file contains all data (as reported in Table 1) and "Sanghvi_avg_values.txt" contains averaged data for compounds with multiple entries (as reported in Table 2).
"Benserazide, HCl" was retrieved as "Benserazide", "Ceftriaxone, Na" as "Ceftriaxone", "Foscarnet, Na" as "Foscarnet", "L-Dopa" as "Levodopa", "L-Leucine" as "Leucine" and "Triacrilast" as "Tiacrilast". The last compound was found to be mispelt as checked from the original reference.
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users,
Redirected by Users, Redirect Approved by Experts
Validated by Experts, Validated by Users, Non-Validated, Removed by Users,
Redirected by Users, Redirect Approved by Experts
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ACD/LogP: |
-1.88
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# of Rule of 5 Violations: |
1
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ACD/LogD (pH 5.5): |
-1.88
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ACD/LogD (pH 7.4): |
-1.88
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ACD/BCF (pH 5.5): |
1
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ACD/BCF (pH 7.4): |
1
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ACD/KOC (pH 5.5): |
2.26
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ACD/KOC (pH 7.4): |
2.26
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#H bond acceptors: |
6
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#H bond donors: |
5
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#Freely Rotating Bonds: |
6
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Polar Surface Area: |
55.38
Å2
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Index of Refraction: |
1.635
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Molar Refractivity: |
37.25
cm3
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Molar Volume: |
104
cm3
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Polarizability: |
14.76
10-24cm3
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Surface Tension: |
81.7
dyne/cm
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Density: |
1.732
g/cm3
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Flash Point: |
202.2
°C
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Enthalpy of Vaporization: |
76.63
kJ/mol
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Boiling Point: |
410.8
°C at 760 mmHg
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Vapour Pressure: |
1.83E-08
mmHg at 25°C
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Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = -2.89
Log Kow (Exper. database match) = -3.24
Exper. Ref: Sangster (1994)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 380.68 (Adapted Stein & Brown method)
Melting Pt (deg C): 132.79 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.33E-007 (Modified Grain method)
MP (exp database): < 25 deg C
VP (exp database): 8.02E-14 mm Hg at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1e+006
log Kow used: -3.24 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 1.2e+006 mg/L (30 deg C)
Exper. Ref: MULLIN,JW (1972)
Water Sol (Exper. database match) = 5e+005 mg/L (20 deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1e+006 mg/L
Wat Sol (Exper. database match) = 1200000.00
Exper. Ref: MULLIN,JW (1972)
Wat Sol (Exper. database match) = 500000.00
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 9.72E-015 atm-m3/mole
Group Method: 1.62E-026 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 3.153E-014 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -3.24 (exp database)
Log Kaw used: -12.401 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.161
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.1081
Biowin2 (Non-Linear Model) : 0.9315
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.5922 (days-weeks )
Biowin4 (Primary Survey Model) : 4.2253 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 1.0950
Biowin6 (MITI Non-Linear Model): 0.8829
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.4659
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 1.07E-011 Pa (8.02E-014 mm Hg)
Log Koa (Koawin est ): 9.161
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.81E+005
Octanol/air (Koa) model: 0.000356
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: 0.0277
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 104.3877 E-12 cm3/molecule-sec
Half-Life = 0.102 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.230 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 10
Log Koc: 1.000
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
Rate constants can NOT be estimated for this structure!
Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
Log BCF from regression-based method = 0.500 (BCF = 3.162)
log Kow used: -3.24 (expkow database)
Volatilization from Water:
Henry LC: 9.72E-015 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 8.085E+010 hours (3.369E+009 days)
Half-Life from Model Lake : 8.82E+011 hours (3.675E+010 days)
Removal In Wastewater Treatment:
Total removal: 1.85 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.75 percent
Total to Air: 0.00 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 5.42e-007 2.46 1000
Water 34.5 208 1000
Soil 65.5 416 1000
Sediment 0.0596 1.87e+003 0
Persistence Time: 387 hr
Descriptors:
0, 0, 0, 0, 0, 0, 0, 2, 0, 0, 5, 10, 0, 0, 7, 0, 0, 0, 0, 0, 0, 0, 0, 0
| Category | Target | PDB Code | LASSO Score |
| Other Enzymes | GPB, glycogen phosphorylase | 1a8i | 0.68 |
| Other Enzymes | NA, neuraminidase | 1a4g | 0.05 |
| Nuclear Hormone Receptors | PPARg, peroxisome proliferator activated receptor | 1fm9 | 0.03 |
| Metalloenzymes | COMT, catechol O-methyltransferase | 1h1d | 0.02 |
| Kinases | HSP90, human heat shock protein 90 | 1uy6 | 0.02 |
| Metalloenzymes | ADA, adenosine deaminase | 1stw | 0.02 |
| Kinases | SRC, tyrosine kinase SRC | 2src | 0.01 |
| Other Enzymes | HMGR, hydroxymethylglutaryl-CoA reductase | 1hw8 | 0.01 |
| Nuclear Hormone Receptors | MR, mineralocorticoid receptor | 2aa2 | 0.01 |
| Other Enzymes | HIVPR, HIV protease | 1hpx | 0.01 |
| Metalloenzymes | PDE5, phosphodiesterase 5 | 1xp0 | 0.01 |
| Nuclear Hormone Receptors | ER, estrogen receptor; antagonist | 3ert | 0.01 |
| Other Enzymes | PARP, poly(ADP-ribose) polymerase | 1efy | 0.01 |
| Other Enzymes | AmpC, AmpC beta-lactamase | 1xgj | 0.00 |
| Other Enzymes | PNP, purine nucleoside phosphorylase | 1b8o | 0.00 |
| Nuclear Hormone Receptors | ER, estrogen receptor; agonist | 1l2i | 0.00 |
| Nuclear Hormone Receptors | RXRa, retinoic X receptor R | 1mvc | 0.00 |
| Nuclear Hormone Receptors | PR, progesterone receptor | 1sr7 | 0.00 |
| Folate Enzymes | DHFR, dihydrofolate reductase | 3dfr | 0.00 |
| Kinases | VEGFr2, vascular endothelial growth factor receptor | 1vr2 | 0.00 |
| Folate Enzymes | GART, glycinamide ribonucleotide transformylase | 1c2t | 0.00 |
| Other Enzymes | SAHH, S-adenosyl-homocysteine hydrolase | 1a7a | 0.00 |
| Kinases | FGFr1, fibroblast growth factor receptor kinase | 1agw | 0.00 |
| Kinases | TK, thymidine kinase | 1kim | 0.00 |
| Serine Proteases | Thrombin | 1ba8 | 0.00 |
| Nuclear Hormone Receptors | AR, androgen receptor | 1xq2 | 0.00 |
| Kinases | PDGFrb, platelet derived growth factor receptor kinase | N/A | 0.00 |
| Metalloenzymes | ACE, angiotensin-converting enzyme | 1o86 | 0.00 |
| Kinases | CDK2, cyclindependent kinase 2 | 1ckp | 0.00 |
| Other Enzymes | AChE, acetylcholinesterase | 1eve | 0.00 |
| Other Enzymes | COX-2, cyclooxygenase-2 | 1cx2 | 0.00 |
| Serine Proteases | FXa, factor Xa | 1f0r | 0.00 |
| Kinases | EGFr, epidermal growth factor receptor | 1m17 | 0.00 |
| Other Enzymes | HIVRT, HIV reverse transcriptase | 1rt1 | 0.00 |
| Kinases | P38 MAP, P38 mitogen activated protein | 1kv2 | 0.00 |
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