Canonical Smiles : C1Cn2C(=Nc3=Cc=Cc=C3C2=O)C1O
Inchi Key : Sdivyzxrqhwckf-Vifpvbqesa-N
IUPAC : (3S)-3-Hydroxy-2,3-Dihydro-1H-Pyrrolo[2,1-B]Quinazolin-9-One
Pubchem ID : 442935
Smiles : O=c1c2ccccc2nc2n1CCC2O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 202.07
Volume : 199.535
Density : 1.013
nHA : 4
nHD : 1
nRot : 0
nRing : 3
Max Ring : 13
nHet: 4
fChar : 0
nRig : 16
Flexibility : 0
Stereo Centers : 1
TPSA : 55.12
logS : -1.644
logP: 0.524
logD7.4 : 0.594
ABSORPTION
Caco-2 Permeability : -4.7
MDCK Permeability : 0.0000155993
Pgp-inhibitor : 0.003
Pgp-substrate : 0.036
HIA : 0.07
F20% : 0.928
F30% : 0.998
DISTRIBUTION
PPB : 0.598197
VD : 1.135
BBB Penetration : 0.953
Fu : 0.406818
METABOLISM
CYP 1A2 inhibitor : 0.549
CYP 1A2 substrate : 0.629
CYP 2C19 inhibitor : 0.089
CYP 2C19 substrate : 0.706
CYP 2C9 inhibitor : 0.045
CYP 2C9 substrate : 0.233
CYP 2D6 inhibitor : 0.014
CYP 2D6 substrate : 0.525
CYP 3A4 inhibitor : 0.014
CYP 3A4 substrate : 0.528
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MEDICINAL CHEMISTRY
QED : 0.688
SAscore : 2.687
Fsp : 0.273
MCE-18 : 51.429
NPscore : 0.133
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.053
H-HT : 0.133
DILI : 0.174
AMES Toxicity : 0.085
Rat Oral Acute Toxicity : 0.054
FDAMDD : 0.45
Skin Sensitization : 0.317
Carcinogencity : 0.949
Eye Corrosion : 0.004
Eye Irritation : 0.68
Respiratory Toxicity : 0.729
Bioconcentration Factor : 0.751
IGC50 : 3.157
LC50FM : 3.939
LC50DM : 4.753
NR-AR : 0.024
NR-AR-LBD: 0.011
NR-AhR : 0.689
NR-Aromatase : 0.016
NR-ER : 0.085
NR-ER-LBD : 0.008
NR-PPAR-gamma : 0.01
SR-ARE : 0.052
SR-ATAD5 : 0.024
SR-HSE : 0.04
SR-MMP : 0.032
SR-p53 : 0.342
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 0
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 5.072
t1/2 : 0.345
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