Canonical Smiles : COC1=CC=CC2=C1N=C3C(CCN3C2=O)O
Inchi Key : NGDYJMRDTKUQCH-MRVPVSSYSA-N
IUPAC : (3R)-3-hydroxy-5-methoxy-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one
Pubchem ID : 92470595
Smiles : COC1=CC=CC2=C1N=C3C(CCN3C2=O)O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 232.08
Volume : 225.621
Density : 1.029
nHA : 5
nHD : 1
nRot : 1
nRing : 3
Max Ring : 13
nHet: 5
fChar : 0
nRig : 16
Flexibility : 0.062
Stereo Centers : 1
TPSA : 64.35
logS : -1.671
logP: 0.537
logD7.4 : 0.619
ABSORPTION
Caco-2 Permeability : -4.802
MDCK Permeability : 0.0000138287
Pgp-inhibitor : 0.003
Pgp-substrate : 0.172
HIA : 0.048
F20% : 0.043
F30% : 0.967
DISTRIBUTION
PPB : 0.703593
VD : 1.198
BBB Penetration : 0.969
Fu : 0.284747
METABOLISM
CYP 1A2 inhibitor : 0.211
CYP 1A2 substrate : 0.846
CYP 2C19 inhibitor : 0.178
CYP 2C19 substrate : 0.869
CYP 2C9 inhibitor : 0.054
CYP 2C9 substrate : 0.565
CYP 2D6 inhibitor : 0.015
CYP 2D6 substrate : 0.712
CYP 3A4 inhibitor : 0.031
CYP 3A4 substrate : 0.693
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MEDICINAL CHEMISTRY
QED : 0.791
SAscore : 2.868
Fsp : 0.333
MCE-18 : 54
NPscore : 0.243
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 : 0.097
H-HT : 0.087
DILI : 0.327
AMES Toxicity : 0.225
Rat Oral Acute Toxicity : 0.036
FDAMDD : 0.458
Skin Sensitization : 0.216
Carcinogencity : 0.958
Eye Corrosion : 0.003
Eye Irritation : 0.272
Respiratory Toxicity : 0.896
Bioconcentration Factor : 0.972
IGC50 : 3.259
LC50FM : 3.894
LC50DM : 4.863
NR-AR : 0.006
NR-AR-LBD: 0.044
NR-AhR : 0.842
NR-Aromatase : 0.16
NR-ER : 0.097
NR-ER-LBD : 0.012
NR-PPAR-gamma : 0.547
SR-ARE : 0.314
SR-ATAD5 : 0.039
SR-HSE : 0.637
SR-MMP : 0.196
SR-p53 : 0.843
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 : 6.237
t1/2 : 0.564
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