Canonical Smiles : COC1=CC(=C2C(=C1)OC(=CC2=O)C3(C=CC(C=C3)O)O)O
Inchi Key : QGWPJKZWGKFVHY-UHFFFAOYSA-N
IUPAC : 2-(1,4-dihydroxycyclohexa-2,5-dien-1-yl)-5-hydroxy-7-methoxychromen-4-one
Pubchem ID : 101654191
Smiles : COc1cc(O)c2c(=O)cc(C3(O)C=CC(O)C=C3)oc2c1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 302.08
Volume : 293.909
Density : 1.028
nHA : 6
nHD : 3
nRot : 2
nRing : 3
Max Ring : 10
nHet: 6
fChar : 0
nRig : 18
Flexibility : 0.111
Stereo Centers : 0
TPSA : 100.13
logS : -2.613
logP: 1.408
logD7.4 : 1.257
ABSORPTION
Caco-2 Permeability : -5.064
MDCK Permeability : 0.0000220444
Pgp-inhibitor : 0
Pgp-substrate : 0.214
HIA : 0.094
F20% : 0.015
F30% : 0.994
DISTRIBUTION
PPB : 0.735588
VD : 1.364
BBB Penetration : 0.296
Fu : 0.251802
METABOLISM
CYP 1A2 inhibitor : 0.745
CYP 1A2 substrate : 0.905
CYP 2C19 inhibitor : 0.305
CYP 2C19 substrate : 0.226
CYP 2C9 inhibitor : 0.429
CYP 2C9 substrate : 0.961
CYP 2D6 inhibitor : 0.692
CYP 2D6 substrate : 0.737
CYP 3A4 inhibitor : 0.198
CYP 3A4 substrate : 0.188
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MEDICINAL CHEMISTRY
QED : 0.72
SAscore : 3.377
Fsp : 0.188
MCE-18 : 42
NPscore : 2.094
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 : 0.01
H-HT : 0.124
DILI : 0.498
AMES Toxicity : 0.466
Rat Oral Acute Toxicity : 0.066
FDAMDD : 0.407
Skin Sensitization : 0.188
Carcinogencity : 0.534
Eye Corrosion : 0.003
Eye Irritation : 0.164
Respiratory Toxicity : 0.681
Bioconcentration Factor : 0.792
IGC50 : 3.27
LC50FM : 4.083
LC50DM : 4.53
NR-AR : 0.015
NR-AR-LBD: 0.012
NR-AhR : 0.921
NR-Aromatase : 0.764
NR-ER : 0.272
NR-ER-LBD : 0.022
NR-PPAR-gamma : 0.6
SR-ARE : 0.543
SR-ATAD5 : 0.242
SR-HSE : 0.484
SR-MMP : 0.579
SR-p53 : 0.897
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 1
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 2.128
t1/2 : 0.732
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