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Details of : 3′-(3-Methylbut-2-en-1-yl)biochanin A
Canonical Smiles : COC1=CC=C(C=C1)C2=COC3=CC(=CC(=C3C2=O)O)O
Inchi Key : WUADCCWRTIWANL-UHFFFAOYSA-N
IUPAC : 5,7-dihydroxy-3-(4-methoxyphenyl)chromen-4-one
Pubchem ID : 5280373
Smiles : COc1ccc(-c2coc3cc(O)cc(O)c3c2=O)cc1
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 284.07
Volume : 282.482
Density : 1.006
nHA : 5
nHD : 2
nRot : 2
nRing : 3
Max Ring : 10
nHet: 5
fChar : 0
nRig : 18
Flexibility : 0.111
Stereo Centers : 0
TPSA : 79.9
logS : -3.478
logP: 3.081
logD7.4 : 2.772
ABSORPTION
Caco-2 Permeability : -4.739
MDCK Permeability : 0.0000107895
Pgp-inhibitor : 0.003
Pgp-substrate : 0.977
HIA : 0.005
F20% : 0.008
F30% : 0.795
DISTRIBUTION
PPB : 0.975979
VD : 0.5
BBB Penetration : 0.019
Fu : 0.0245743
METABOLISM
CYP 1A2 inhibitor : 0.978
CYP 1A2 substrate : 0.811
CYP 2C19 inhibitor : 0.888
CYP 2C19 substrate : 0.058
CYP 2C9 inhibitor : 0.807
CYP 2C9 substrate : 0.949
CYP 2D6 inhibitor : 0.903
CYP 2D6 substrate : 0.907
CYP 3A4 inhibitor : 0.788
CYP 3A4 substrate : 0.149
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MEDICINAL CHEMISTRY
QED : 0.756
SAscore : 2.173
Fsp : 0.062
MCE-18 : 17
NPscore : 1.12
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 2
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.058
H-HT : 0.085
DILI : 0.591
AMES Toxicity : 0.224
Rat Oral Acute Toxicity : 0.212
FDAMDD : 0.482
Skin Sensitization : 0.86
Carcinogencity : 0.221
Eye Corrosion : 0.022
Eye Irritation : 0.95
Respiratory Toxicity : 0.231
Bioconcentration Factor : 1.243
IGC50 : 4.554
LC50FM : 5.469
LC50DM : 6.4
NR-AR : 0.037
NR-AR-LBD: 0.166
NR-AhR : 0.974
NR-Aromatase : 0.577
NR-ER : 0.951
NR-ER-LBD : 0.98
NR-PPAR-gamma : 0.875
SR-ARE : 0.908
SR-ATAD5 : 0.886
SR-HSE : 0.405
SR-MMP : 0.934
SR-p53 : 0.899
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 3
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 5.872
t1/2 : 0.754
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