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1 hit(s) found in 0.66 seconds
Search term: JACAAXNEHGBPOQ-UHFFFAOYAV
Found by InChIKey (full match)
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ChemSpider ID: |
112581
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Empirical Formula: |
C19H19N3O3
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Molecular Weight: |
337.3725
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Nominal Mass: |
337
Da
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Average Mass: |
337.3725
Da
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Monoisotopic Mass: |
337.142641
Da
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Systematic Name: |
1-[5-(4-aminophenyl)-8-methyl-8,9-dihydro-7H-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-7-yl]ethanone
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SMILES: |
O=C(N4/N=C(/c1ccc(N)cc1)c3c(cc2OCOc2c3)CC4C)C
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InChI: |
InChI=1/C19H19N3O3/c1-11-7-14-8-17-18(25-10-24-17)9-16(14)19(21-22(11)12(2)23)13-3-5-15(20)6-4-13/h3-6,8-9,11H,7,10,20H2,1-2H3
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InChIKey: |
JACAAXNEHGBPOQ-UHFFFAOYAV
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Std. InChI: |
InChI=1S/C19H19N3O3/c1-11-7-14-8-17-18(25-10-24-17)9-16(14)19(21-22(11)12(2)23)13-3-5-15(20)6-4-13/h3-6,8-9,11H,7,10,20H2,1-2H3
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Std. InChIKey: |
JACAAXNEHGBPOQ-UHFFFAOYSA-N
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users,
Redirected by Users, Redirect Approved by Experts
1-(4-Aminophenyl)-3-acetyl-4-methyl-3,4-dihydro-7,8-methylenedioxy-5H-2,3-benzodiazepine
1-[5-(4-Amino-phenyl)-8-methyl-8,9-dihydro-1,3-dioxa-6,7-diaza-cyclohepta[f]inden-7-yl]-ethanone
1-[5-(4-aminophenyl)-8-methyl-8,9-dihydro-7H-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-7-yl]ethanone
143691-37-6
[RN]
7-Acetyl-5-(4-aminophenyl)-8,9-dihydro-8-methyl-7H-1,3-dioxolo(4,5-h)(2,3)benzodiazepine
7H-1,3-Dioxolo(4,5-h)(2,3)benzodiazepine, 7-acetyl-5-(4-aminophenyl)-8,9-dihydro-8-methyl-
ethanone, 1-[5-(4-aminophenyl)-8,9-dihydro-8-methyl-7H-1,3-dioxolo[4,5-h][2,3]benzodiazepin-7-yl]-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users,
Redirected by Users, Redirect Approved by Experts
GYKI 53405
GYKI-53405
LY 293606
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 1.91
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 507.57 (Adapted Stein & Brown method)
Melting Pt (deg C): 216.13 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.62E-010 (Modified Grain method)
Subcooled liquid VP: 1.77E-008 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): 171.2
log Kow used: 1.91 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.9276 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Aromatic Amines
Hydrazines
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 1.14E-016 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 4.201E-013 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.91 (KowWin est)
Log Kaw used: -14.332 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 16.242
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6717
Biowin2 (Non-Linear Model) : 0.7997
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.1276 (months )
Biowin4 (Primary Survey Model) : 3.3383 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.0322
Biowin6 (MITI Non-Linear Model): 0.0063
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.0198
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): 2.36E-006 Pa (1.77E-008 mm Hg)
Log Koa (Koawin est ): 16.242
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.27
Octanol/air (Koa) model: 4.29E+003
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.979
Mackay model : 0.99
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 212.9789 E-12 cm3/molecule-sec
Half-Life = 0.050 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.603 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 0.984 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 1.044E+004
Log Koc: 4.019
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 = 0.774 (BCF = 5.939)
log Kow used: 1.91 (estimated)
Volatilization from Water:
Henry LC: 1.14E-016 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 9.433E+012 hours (3.931E+011 days)
Half-Life from Model Lake : 1.029E+014 hours (4.288E+012 days)
Removal In Wastewater Treatment:
Total removal: 2.17 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 2.08 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 6.23e-008 1.21 1000
Water 25.1 1.44e+003 1000
Soil 74.8 2.88e+003 1000
Sediment 0.0897 1.3e+004 0
Persistence Time: 1.81e+003 hr
Descriptors:
0, 0, 0, 2, 0, 0, 0, 7, 0, 0, 0, 0, 9, 6, 2, 0, 12, 2, 2, 2, 0, 0, 0, 0
| Category | Target | PDB Code | LASSO Score |
| Nuclear Hormone Receptors | PPARg, peroxisome proliferator activated receptor | 1fm9 | 0.03 |
| Other Enzymes | HIVRT, HIV reverse transcriptase | 1rt1 | 0.02 |
| Other Enzymes | COX-1, cyclooxygenase-1 | 1p4g | 0.02 |
| Serine Proteases | FXa, factor Xa | 1f0r | 0.02 |
| 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 |
| Metalloenzymes | PDE5, phosphodiesterase 5 | 1xp0 | 0.01 |
| Kinases | VEGFr2, vascular endothelial growth factor receptor | 1vr2 | 0.01 |
| Nuclear Hormone Receptors | MR, mineralocorticoid receptor | 2aa2 | 0.01 |
| Nuclear Hormone Receptors | ER, estrogen receptor; antagonist | 3ert | 0.01 |
| Other Enzymes | PARP, poly(ADP-ribose) polymerase | 1efy | 0.01 |
| Nuclear Hormone Receptors | PR, progesterone receptor | 1sr7 | 0.00 |
| Other Enzymes | PNP, purine nucleoside phosphorylase | 1b8o | 0.00 |
| Other Enzymes | AmpC, AmpC beta-lactamase | 1xgj | 0.00 |
| Nuclear Hormone Receptors | ER, estrogen receptor; agonist | 1l2i | 0.00 |
| Folate Enzymes | DHFR, dihydrofolate reductase | 3dfr | 0.00 |
| Metalloenzymes | ACE, angiotensin-converting enzyme | 1o86 | 0.00 |
| Other Enzymes | GPB, glycogen phosphorylase | 1a8i | 0.00 |
| Serine Proteases | Thrombin | 1ba8 | 0.00 |
| Other Enzymes | COX-2, cyclooxygenase-2 | 1cx2 | 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 |
| Nuclear Hormone Receptors | RXRa, retinoic X receptor R | 1mvc | 0.00 |
| Other Enzymes | NA, neuraminidase | 1a4g | 0.00 |
| Other Enzymes | ALR2, aldose reductase | 1ah3 | 0.00 |
| Kinases | CDK2, cyclindependent kinase 2 | 1ckp | 0.00 |
| Kinases | TK, thymidine kinase | 1kim | 0.00 |
| Metalloenzymes | ADA, adenosine deaminase | 1stw | 0.00 |
| Kinases | P38 MAP, P38 mitogen activated protein | 1kv2 | 0.00 |
| Other Enzymes | AChE, acetylcholinesterase | 1eve | 0.00 |
| Nuclear Hormone Receptors | AR, androgen receptor | 1xq2 | 0.00 |
| Kinases | EGFr, epidermal growth factor receptor | 1m17 | 0.00 |
| Kinases | PDGFrb, platelet derived growth factor receptor kinase | N/A | 0.00 |
| Metalloenzymes | COMT, catechol O-methyltransferase | 1h1d | 0.00 |
| Kinases | HSP90, human heat shock protein 90 | 1uy6 | 0.00 |
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