|
1 hit(s) found in 0.08 seconds
Search term: FXMOIYLVKOALHC-UHFFFAOYAF
Found by InChIKey (full match)
Please
login
to be able to add spectra, identifiers, links and publications.
|
|
|
ChemSpider ID: |
109421
|
|
Empirical Formula: |
C13H14N2O4
|
|
Molecular Weight: |
262.2613
|
|
Nominal Mass: |
262
Da
|
|
Average Mass: |
262.2613
Da
|
|
Monoisotopic Mass: |
262.095357
Da
|
|
|
|
Systematic Name: |
3,9-dihydroxy-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
|
|
SMILES: |
O=C1c3c(\N=C/C2N1C(O)CC2)cc(O)c(OC)c3
|
|
InChI: |
InChI=1/C13H14N2O4/c1-19-11-4-8-9(5-10(11)16)14-6-7-2-3-12(17)15(7)13(8)18/h4-7,12,16-17H,2-3H2,1H3
|
|
InChIKey: |
FXMOIYLVKOALHC-UHFFFAOYAF
|
|
Std. InChI: |
InChI=1S/C13H14N2O4/c1-19-11-4-8-9(5-10(11)16)14-6-7-2-3-12(17)15(7)13(8)18/h4-7,12,16-17H,2-3H2,1H3
|
|
Std. InChIKey: |
FXMOIYLVKOALHC-UHFFFAOYSA-N
|
Validated by Experts, Validated by Users, Non-Validated, Removed by Users,
Redirected by Users, Redirect Approved by Experts
3,8-Dihydroxy-7-methoxy-1,2,3,11a-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-5-one
1,2,3,11a-Tetrahydro-3,8-dihydroxy-7-methoxy-5H-pyrrolo(2,1-c)(1,4)benzodiazepin-5-one
67298-49-1
[RN]
Neothramycin
Neothramycins
Validated by Experts, Validated by Users, Non-Validated, Removed by Users,
Redirected by Users, Redirect Approved by Experts
|
ACD/LogP: |
-1.95
|
# of Rule of 5 Violations: |
0
|
|
ACD/LogD (pH 5.5): |
-1.96
|
ACD/LogD (pH 7.4): |
-1.99
|
|
ACD/BCF (pH 5.5): |
1
|
ACD/BCF (pH 7.4): |
1
|
|
ACD/KOC (pH 5.5): |
2.05
|
ACD/KOC (pH 7.4): |
1.92
|
|
#H bond acceptors: |
6
|
#H bond donors: |
2
|
|
#Freely Rotating Bonds: |
3
|
Polar Surface Area: |
60.36
Å2
|
|
Index of Refraction: |
1.701
|
Molar Refractivity: |
65.57
cm3
|
|
Molar Volume: |
169.3
cm3
|
Polarizability: |
25.99
10-24cm3
|
|
Surface Tension: |
61.5
dyne/cm
|
Density: |
1.54
g/cm3
|
|
Flash Point: |
305.9
°C
|
Enthalpy of Vaporization: |
91.57
kJ/mol
|
|
Boiling Point: |
582.3
°C at 760 mmHg
|
Vapour Pressure: |
2.12E-14
mmHg at 25°C
|
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = -1.28
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 452.48 (Adapted Stein & Brown method)
Melting Pt (deg C): 190.40 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 9.47E-011 (Modified Grain method)
Subcooled liquid VP: 5.13E-009 mm Hg (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1.228e+004
log Kow used: -1.28 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1e+006 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Aliphatic Amines
Phenols
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 3.72E-018 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 2.661E-015 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -1.28 (KowWin est)
Log Kaw used: -15.818 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 14.538
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.2393
Biowin2 (Non-Linear Model) : 0.9981
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7236 (weeks-months)
Biowin4 (Primary Survey Model) : 3.9210 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5728
Biowin6 (MITI Non-Linear Model): 0.2689
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2676
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 6.84E-007 Pa (5.13E-009 mm Hg)
Log Koa (Koawin est ): 14.538
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.39
Octanol/air (Koa) model: 84.7
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.994
Mackay model : 0.997
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 57.4641 E-12 cm3/molecule-sec
Half-Life = 0.186 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.234 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 72.18
Log Koc: 1.858
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: -1.28 (estimated)
Volatilization from Water:
Henry LC: 3.72E-018 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.549E+014 hours (1.062E+013 days)
Half-Life from Model Lake : 2.781E+015 hours (1.159E+014 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 1.15e-008 4.47 1000
Water 46.4 900 1000
Soil 53.5 1.8e+003 1000
Sediment 0.0891 8.1e+003 0
Persistence Time: 973 hr
Descriptors:
0, 0, 0, 0, 0, 0, 0, 5, 0, 0, 2, 4, 1, 2, 4, 5, 6, 2, 2, 1, 2, 0, 0, 0
| Category | Target | PDB Code | LASSO Score |
| Nuclear Hormone Receptors | PPARg, peroxisome proliferator activated receptor | 1fm9 | 0.03 |
| Kinases | SRC, tyrosine kinase SRC | 2src | 0.01 |
| Other Enzymes | HMGR, hydroxymethylglutaryl-CoA reductase | 1hw8 | 0.01 |
| Other Enzymes | HIVPR, HIV protease | 1hpx | 0.01 |
| Kinases | HSP90, human heat shock protein 90 | 1uy6 | 0.01 |
| Nuclear Hormone Receptors | MR, mineralocorticoid receptor | 2aa2 | 0.01 |
| Nuclear Hormone Receptors | PR, progesterone receptor | 1sr7 | 0.01 |
| Metalloenzymes | ACE, angiotensin-converting enzyme | 1o86 | 0.01 |
| Other Enzymes | PARP, poly(ADP-ribose) polymerase | 1efy | 0.01 |
| Other Enzymes | GPB, glycogen phosphorylase | 1a8i | 0.01 |
| Other Enzymes | PNP, purine nucleoside phosphorylase | 1b8o | 0.00 |
| Other Enzymes | AmpC, AmpC beta-lactamase | 1xgj | 0.00 |
| Folate Enzymes | GART, glycinamide ribonucleotide transformylase | 1c2t | 0.00 |
| Nuclear Hormone Receptors | ER, estrogen receptor; agonist | 1l2i | 0.00 |
| Folate Enzymes | DHFR, dihydrofolate reductase | 3dfr | 0.00 |
| Kinases | VEGFr2, vascular endothelial growth factor receptor | 1vr2 | 0.00 |
| Kinases | FGFr1, fibroblast growth factor receptor kinase | 1agw | 0.00 |
| Kinases | TK, thymidine kinase | 1kim | 0.00 |
| Other Enzymes | NA, neuraminidase | 1a4g | 0.00 |
| Metalloenzymes | ADA, adenosine deaminase | 1stw | 0.00 |
| Nuclear Hormone Receptors | AR, androgen receptor | 1xq2 | 0.00 |
| Other Enzymes | SAHH, S-adenosyl-homocysteine hydrolase | 1a7a | 0.00 |
| Kinases | PDGFrb, platelet derived growth factor receptor kinase | N/A | 0.00 |
| Metalloenzymes | COMT, catechol O-methyltransferase | 1h1d | 0.00 |
| Other Enzymes | COX-2, cyclooxygenase-2 | 1cx2 | 0.00 |
| Kinases | EGFr, epidermal growth factor receptor | 1m17 | 0.00 |
| Kinases | CDK2, cyclindependent kinase 2 | 1ckp | 0.00 |
| Other Enzymes | AChE, acetylcholinesterase | 1eve | 0.00 |
| Serine Proteases | FXa, factor Xa | 1f0r | 0.00 |
| Kinases | P38 MAP, P38 mitogen activated protein | 1kv2 | 0.00 |
| Other Enzymes | HIVRT, HIV reverse transcriptase | 1rt1 | 0.00 |
| Nuclear Hormone Receptors | RXRa, retinoic X receptor R | 1mvc | 0.00 |
| Serine Proteases | Thrombin | 1ba8 | 0.00 |
|
|