Canonical Smiles : COC1=CC(=C2C(=O)CC(OC2=C1)C3=C(C=C(C=C3)O)O)O
Inchi Key : FQGBGNHGEUOZIW-UHFFFAOYSA-N
IUPAC : 2-(2,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-2,3-dihydrochromen-4-one
Pubchem ID : 12000157
Smiles : COc1cc(O)c2c(c1)OC(c1ccc(O)cc1O)CC2=O
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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 : 1
TPSA : 96.22
logS : -3.795
logP: 2.685
logD7.4 : 2.652
ABSORPTION
Caco-2 Permeability : -4.862
MDCK Permeability : 0.00000752666
Pgp-inhibitor : 0.005
Pgp-substrate : 0.002
HIA : 0.013
F20% : 0.108
F30% : 0.986
DISTRIBUTION
PPB : 0.967925
VD : 0.624
BBB Penetration : 0.029
Fu : 0.045835
METABOLISM
CYP 1A2 inhibitor : 0.938
CYP 1A2 substrate : 0.877
CYP 2C19 inhibitor : 0.816
CYP 2C19 substrate : 0.067
CYP 2C9 inhibitor : 0.82
CYP 2C9 substrate : 0.948
CYP 2D6 inhibitor : 0.659
CYP 2D6 substrate : 0.826
CYP 3A4 inhibitor : 0.771
CYP 3A4 substrate : 0.195
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MEDICINAL CHEMISTRY
QED : 0.789
SAscore : 2.951
Fsp : 0.188
MCE-18 : 57.789
NPscore : 1.815
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 2
BMS Rule : 1
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.069
H-HT : 0.103
DILI : 0.914
AMES Toxicity : 0.206
Rat Oral Acute Toxicity : 0.747
FDAMDD : 0.706
Skin Sensitization : 0.927
Carcinogencity : 0.357
Eye Corrosion : 0.005
Eye Irritation : 0.933
Respiratory Toxicity : 0.705
Bioconcentration Factor : 1
IGC50 : 4.96
LC50FM : 6.363
LC50DM : 6.244
NR-AR : 0.01
NR-AR-LBD: 0.428
NR-AhR : 0.945
NR-Aromatase : 0.086
NR-ER : 0.761
NR-ER-LBD : 0.912
NR-PPAR-gamma : 0.935
SR-ARE : 0.914
SR-ATAD5 : 0.66
SR-HSE : 0.834
SR-MMP : 0.946
SR-p53 : 0.821
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 6
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 14.839
t1/2 : 0.721
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