Canonical Smiles : C1Cn2Cc3=C(C=Cc(=C3)O)N=C2C1O
Inchi Key : Wefmogrhgupgma-Jtqlqieisa-N
IUPAC : (3S)-1,2,3,9-Tetrahydropyrrolo[2,1-B]Quinazoline-3,7-Diol
Pubchem ID : 442934
Smiles : O=C1CCN2Cc3cc(O)ccc3NC12
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 204.09
Volume : 202.171
Density : 1.009
nHA : 4
nHD : 2
nRot : 0
nRing : 3
Max Ring : 13
nHet: 4
fChar : 0
nRig : 16
Flexibility : 0
Stereo Centers : 1
TPSA : 52.57
logS : -1.414
logP: 0.608
logD7.4 : 0.534
ABSORPTION
Caco-2 Permeability : -4.898
MDCK Permeability : 0.0000107591
Pgp-inhibitor : 0
Pgp-substrate : 0.038
HIA : 0.014
F20% : 0.6
F30% : 0.34
DISTRIBUTION
PPB : 0.334558
VD : 5.078
BBB Penetration : 0.985
Fu : 0.695135
METABOLISM
CYP 1A2 inhibitor : 0.128
CYP 1A2 substrate : 0.111
CYP 2C19 inhibitor : 0.121
CYP 2C19 substrate : 0.154
CYP 2C9 inhibitor : 0.036
CYP 2C9 substrate : 0.593
CYP 2D6 inhibitor : 0.072
CYP 2D6 substrate : 0.882
CYP 3A4 inhibitor : 0.011
CYP 3A4 substrate : 0.117
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MEDICINAL CHEMISTRY
QED : 0.617
SAscore : 3.312
Fsp : 0.364
MCE-18 : 53
NPscore : 0.427
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.025
H-HT : 0.221
DILI : 0.156
AMES Toxicity : 0.103
Rat Oral Acute Toxicity : 0.497
FDAMDD : 0.659
Skin Sensitization : 0.576
Carcinogencity : 0.531
Eye Corrosion : 0.019
Eye Irritation : 0.046
Respiratory Toxicity : 0.283
Bioconcentration Factor : 0.401
IGC50 : 1.846
LC50FM : 2.634
LC50DM : 3.608
NR-AR : 0.007
NR-AR-LBD: 0.02
NR-AhR : 0.93
NR-Aromatase : 0.005
NR-ER : 0.108
NR-ER-LBD : 0.015
NR-PPAR-gamma : 0.005
SR-ARE : 0.273
SR-ATAD5 : 0.098
SR-HSE : 0.055
SR-MMP : 0.226
SR-p53 : 0.544
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 5
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 2
EXCRETION
CL : 15.733
t1/2 : 0.9
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