Canonical Smiles : COC1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C=C(C(=C3O)OC)O
Inchi Key : GPQLHGCIAUEJQK-UHFFFAOYSA-N
IUPAC : 5,7-dihydroxy-6-methoxy-2-(4-methoxyphenyl)chromen-4-one
Pubchem ID : 5320438
Smiles : COc1ccc(-c2cc(=O)c3c(O)c(OC)c(O)cc3o2)cc1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 314.08
Volume : 308.569
Density : 1.018
nHA : 6
nHD : 2
nRot : 3
nRing : 3
Max Ring : 10
nHet: 6
fChar : 0
nRig : 18
Flexibility : 0.167
Stereo Centers : 0
TPSA : 89.13
logS : -3.751
logP: 3.505
logD7.4 : 2.707
ABSORPTION
Caco-2 Permeability : -4.822
MDCK Permeability : 0.0000154182
Pgp-inhibitor : 0.978
Pgp-substrate : 0.036
HIA : 0.015
F20% : 0.005
F30% : 0.778
DISTRIBUTION
PPB : 0.940708
VD : 0.628
BBB Penetration : 0.007
Fu : 0.102266
METABOLISM
CYP 1A2 inhibitor : 0.961
CYP 1A2 substrate : 0.944
CYP 2C19 inhibitor : 0.787
CYP 2C19 substrate : 0.083
CYP 2C9 inhibitor : 0.817
CYP 2C9 substrate : 0.908
CYP 2D6 inhibitor : 0.62
CYP 2D6 substrate : 0.89
CYP 3A4 inhibitor : 0.548
CYP 3A4 substrate : 0.242
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MEDICINAL CHEMISTRY
QED : 0.772
SAscore : 2.276
Fsp : 0.118
MCE-18 : 18
NPscore : 1.196
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 : 0.086
H-HT : 0.09
DILI : 0.93
AMES Toxicity : 0.575
Rat Oral Acute Toxicity : 0.066
FDAMDD : 0.2
Skin Sensitization : 0.819
Carcinogencity : 0.165
Eye Corrosion : 0.004
Eye Irritation : 0.842
Respiratory Toxicity : 0.524
Bioconcentration Factor : 1.435
IGC50 : 4.25
LC50FM : 5.12
LC50DM : 6.538
NR-AR : 0.013
NR-AR-LBD: 0.093
NR-AhR : 0.957
NR-Aromatase : 0.86
NR-ER : 0.766
NR-ER-LBD : 0.843
NR-PPAR-gamma : 0.961
SR-ARE : 0.897
SR-ATAD5 : 0.886
SR-HSE : 0.792
SR-MMP : 0.924
SR-p53 : 0.95
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 7
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 3.292
t1/2 : 0.537
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