Canonical Smiles : C1Cn2Cc3=Cc=Cc=C3N=C2C1O
Inchi Key : Yiicvscakjmmdj-Jtqlqieisa-N
IUPAC : (3S)-1,2,3,9-Tetrahydropyrrolo[2,1-B]Quinazolin-3-Ol
Pubchem ID : 667496
Smiles : O=C1CCN2Cc3ccccc3NC12
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 188.09
Volume : 193.381
Density : 0.973
nHA : 3
nHD : 1
nRot : 0
nRing : 3
Max Ring : 13
nHet: 3
fChar : 0
nRig : 16
Flexibility : 0
Stereo Centers : 1
TPSA : 32.34
logS : -1.273
logP: 1.162
logD7.4 : 0.871
ABSORPTION
Caco-2 Permeability : -4.64
MDCK Permeability : 0.0000228479
Pgp-inhibitor : 0
Pgp-substrate : 0.011
HIA : 0.017
F20% : 0.003
F30% : 0.239
DISTRIBUTION
PPB : 0.29124
VD : 4.736
BBB Penetration : 0.992
Fu : 0.624137
METABOLISM
CYP 1A2 inhibitor : 0.255
CYP 1A2 substrate : 0.112
CYP 2C19 inhibitor : 0.218
CYP 2C19 substrate : 0.482
CYP 2C9 inhibitor : 0.027
CYP 2C9 substrate : 0.245
CYP 2D6 inhibitor : 0.152
CYP 2D6 substrate : 0.881
CYP 3A4 inhibitor : 0.015
CYP 3A4 substrate : 0.191
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MEDICINAL CHEMISTRY
QED : 0.664
SAscore : 3.097
Fsp : 0.364
MCE-18 : 49.467
NPscore : -0.104
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 : 0.028
H-HT : 0.342
DILI : 0.217
AMES Toxicity : 0.09
Rat Oral Acute Toxicity : 0.846
FDAMDD : 0.344
Skin Sensitization : 0.268
Carcinogencity : 0.756
Eye Corrosion : 0.026
Eye Irritation : 0.067
Respiratory Toxicity : 0.336
Bioconcentration Factor : 0.519
IGC50 : 1.962
LC50FM : 2.839
LC50DM : 3.394
NR-AR : 0.005
NR-AR-LBD: 0.006
NR-AhR : 0.859
NR-Aromatase : 0.006
NR-ER : 0.085
NR-ER-LBD : 0.011
NR-PPAR-gamma : 0.005
SR-ARE : 0.103
SR-ATAD5 : 0.015
SR-HSE : 0.014
SR-MMP : 0.058
SR-p53 : 0.065
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 4
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 11.272
t1/2 : 0.873
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