Canonical Smiles : Coc1=C(C=C(C=C1)C2=C(C(=O)C3=C(C(=C(C=C3O2)Oc)Oc)O)Oc)O
Inchi Key : Pjqlsmymokwujg-Uhfffaoysa-N
IUPAC : 5-Hydroxy-2-(3-Hydroxy-4-Methoxyphenyl)-3,6,7-Trimethoxychromen-4-One
Pubchem ID : 5315263
Smiles : COc1ccc(-c2oc3cc(OC)c(OC)c(O)c3c(=O)c2OC)cc1O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 374.1
Volume : 360.741
Density : 1.037
nHA : 8
nHD : 2
nRot : 5
nRing : 3
Max Ring : 10
nHet: 8
fChar : 0
nRig : 18
Flexibility : 0.278
Stereo Centers : 0
TPSA : 107.59
logS : -4.077
logP: 2.772
logD7.4 : 2.525
ABSORPTION
Caco-2 Permeability : -4.813
MDCK Permeability : 0.0000248809
Pgp-inhibitor : 0.998
Pgp-substrate : 0.001
HIA : 0.015
F20% : 0.003
F30% : 0.003
DISTRIBUTION
PPB : 0.844143
VD : 0.823
BBB Penetration : 0.006
Fu : 0.218095
METABOLISM
CYP 1A2 inhibitor : 0.583
CYP 1A2 substrate : 0.979
CYP 2C19 inhibitor : 0.313
CYP 2C19 substrate : 0.381
CYP 2C9 inhibitor : 0.727
CYP 2C9 substrate : 0.824
CYP 2D6 inhibitor : 0.106
CYP 2D6 substrate : 0.809
CYP 3A4 inhibitor : 0.487
CYP 3A4 substrate : 0.427
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MEDICINAL CHEMISTRY
QED : 0.702
SAscore : 2.465
Fsp : 0.211
MCE-18 : 20
NPscore : 1.265
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 3
BMS Rule : 0
Chelator Rule : 1
TOXICOLOGY
hERG Blockers : 0.089
H-HT : 0.109
DILI : 0.962
AMES Toxicity : 0.402
Rat Oral Acute Toxicity : 0.348
FDAMDD : 0.054
Skin Sensitization : 0.261
Carcinogencity : 0.032
Eye Corrosion : 0.003
Eye Irritation : 0.631
Respiratory Toxicity : 0.228
Bioconcentration Factor : 1.535
IGC50 : 3.768
LC50FM : 5.215
LC50DM : 6.465
NR-AR : 0.071
NR-AR-LBD: 0.115
NR-AhR : 0.939
NR-Aromatase : 0.879
NR-ER : 0.204
NR-ER-LBD : 0.585
NR-PPAR-gamma : 0.93
SR-ARE : 0.817
SR-ATAD5 : 0.874
SR-HSE : 0.25
SR-MMP : 0.897
SR-p53 : 0.954
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 5
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 4.28
t1/2 : 0.808
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