Canonical Smiles : COC1=C(C=C(C=C1)C2=CC(=O)C3=C(C(=C(C(=C3O2)OC)OC)OC)O)OC
Inchi Key : DOFJNFPSMUCECH-UHFFFAOYSA-N
IUPAC : 2-(3,4-dimethoxyphenyl)-5-hydroxy-6,7,8-trimethoxychromen-4-one
Pubchem ID : 358832
Smiles : COc1ccc(-c2cc(=O)c3c(O)c(OC)c(OC)c(OC)c3o2)cc1OC
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 388.12
Volume : 378.037
Density : 1.027
nHA : 8
nHD : 1
nRot : 6
nRing : 3
Max Ring : 10
nHet: 8
fChar : 0
nRig : 18
Flexibility : 0.333
Stereo Centers : 0
TPSA : 96.59
logS : -4.393
logP: 2.967
logD7.4 : 2.635
ABSORPTION
Caco-2 Permeability : -4.609
MDCK Permeability : 0.0000265899
Pgp-inhibitor : 0.999
Pgp-substrate : 0
HIA : 0.017
F20% : 0.002
F30% : 0.005
DISTRIBUTION
PPB : 0.731702
VD : 0.959
BBB Penetration : 0.021
Fu : 0.26835
METABOLISM
CYP 1A2 inhibitor : 0.288
CYP 1A2 substrate : 0.986
CYP 2C19 inhibitor : 0.397
CYP 2C19 substrate : 0.857
CYP 2C9 inhibitor : 0.713
CYP 2C9 substrate : 0.897
CYP 2D6 inhibitor : 0.009
CYP 2D6 substrate : 0.903
CYP 3A4 inhibitor : 0.436
CYP 3A4 substrate : 0.677
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MEDICINAL CHEMISTRY
QED : 0.688
SAscore : 2.46
Fsp : 0.25
MCE-18 : 20
NPscore : 1.083
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 4
BMS Rule : 0
Chelator Rule : 1
TOXICOLOGY
hERG Blockers : 0.279
H-HT : 0.107
DILI : 0.939
AMES Toxicity : 0.284
Rat Oral Acute Toxicity : 0.355
FDAMDD : 0.031
Skin Sensitization : 0.391
Carcinogencity : 0.042
Eye Corrosion : 0.003
Eye Irritation : 0.047
Respiratory Toxicity : 0.125
Bioconcentration Factor : 2.451
IGC50 : 3.382
LC50FM : 4.966
LC50DM : 6.649
NR-AR : 0.12
NR-AR-LBD: 0.068
NR-AhR : 0.942
NR-Aromatase : 0.864
NR-ER : 0.066
NR-ER-LBD : 0.286
NR-PPAR-gamma : 0.595
SR-ARE : 0.845
SR-ATAD5 : 0.899
SR-HSE : 0.148
SR-MMP : 0.862
SR-p53 : 0.948
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 8
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 4.667
t1/2 : 0.542
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