Canonical Smiles : C1C2CNCC1C3=CC=CC(=O)N3C2
Inchi Key : ANJTVLIZGCUXLD-DTWKUNHWSA-N
IUPAC : (1R,9S)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
Pubchem ID : 10235
Smiles : O=c1cccc2n1CC1CNCC2C1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 190.11
Volume : 196.017
Density : 0.97
nHA : 3
nHD : 1
nRot : 0
nRing : 3
Max Ring : 12
nHet: 3
fChar : 0
nRig : 16
Flexibility : 0
Stereo Centers : 2
TPSA : 34.03
logS : 0.63
logP: 0.508
logD7.4 : 0.602
ABSORPTION
Caco-2 Permeability : -4.815
MDCK Permeability : 0.00000381817
Pgp-inhibitor : 0.001
Pgp-substrate : 0.002
HIA : 0.01
F20% : 0.027
F30% : 0.343
DISTRIBUTION
PPB : 0.170383
VD : 1.98
BBB Penetration : 0.96
Fu : 0.796488
METABOLISM
CYP 1A2 inhibitor : 0.063
CYP 1A2 substrate : 0.266
CYP 2C19 inhibitor : 0.04
CYP 2C19 substrate : 0.743
CYP 2C9 inhibitor : 0.006
CYP 2C9 substrate : 0.098
CYP 2D6 inhibitor : 0.677
CYP 2D6 substrate : 0.716
CYP 3A4 inhibitor : 0.06
CYP 3A4 substrate : 0.331
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MEDICINAL CHEMISTRY
QED : 0.648
SAscore : 4.046
Fsp : 0.545
MCE-18 : 51.882
NPscore : -0.211
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.137
H-HT : 0.538
DILI : 0.034
AMES Toxicity : 0.752
Rat Oral Acute Toxicity : 0.825
FDAMDD : 0.954
Skin Sensitization : 0.223
Carcinogencity : 0.595
Eye Corrosion : 0.004
Eye Irritation : 0.04
Respiratory Toxicity : 0.81
Bioconcentration Factor : 0.776
IGC50 : 3.673
LC50FM : 4.084
LC50DM : 4.051
NR-AR : 0.001
NR-AR-LBD: 0.002
NR-AhR : 0.03
NR-Aromatase : 0.002
NR-ER : 0.06
NR-ER-LBD : 0.005
NR-PPAR-gamma : 0.007
SR-ARE : 0.011
SR-ATAD5 : 0.006
SR-HSE : 0.009
SR-MMP : 0.004
SR-p53 : 0.008
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 0
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 7.092
t1/2 : 0.319
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