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Details of : 5-hydroxy-4′-methoxy-7-[(3-methyl-2- butenyl)oxy]-isoflavone
Canonical Smiles : OC1=C2C(C(=COC2=CC(=C1)OCC=C(C)C)C1=CC=C(C=C1)OC)=O
Inchi Key : WXZJPSUOIKPJHP-UHFFFAOYSA-N
IUPAC :
Pubchem ID :
Smiles : COc1ccc(-c2coc3cc(OCC=C(C)C)cc(O)c3c2=O)cc1
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 352.13
Volume : 366.326
Density : 0.961
nHA : 5
nHD : 1
nRot : 5
nRing : 3
Max Ring : 10
nHet: 5
fChar : 0
nRig : 19
Flexibility : 0.263
Stereo Centers : 0
TPSA : 68.9
logS : -3.949
logP: 5.097
logD7.4 : 3.507
ABSORPTION
Caco-2 Permeability : -4.714
MDCK Permeability : 0.0000173411
Pgp-inhibitor : 0.267
Pgp-substrate : 0.009
HIA : 0.005
F20% : 0.011
F30% : 0.624
DISTRIBUTION
PPB : 0.934724
VD : 0.613
BBB Penetration : 0.013
Fu : 0.0640669
METABOLISM
CYP 1A2 inhibitor : 0.945
CYP 1A2 substrate : 0.566
CYP 2C19 inhibitor : 0.925
CYP 2C19 substrate : 0.065
CYP 2C9 inhibitor : 0.879
CYP 2C9 substrate : 0.95
CYP 2D6 inhibitor : 0.681
CYP 2D6 substrate : 0.912
CYP 3A4 inhibitor : 0.453
CYP 3A4 substrate : 0.173
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MEDICINAL CHEMISTRY
QED : 0.684
SAscore : 2.427
Fsp : 0.19
MCE-18 : 18
NPscore : 1.149
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 2
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.175
H-HT : 0.891
DILI : 0.658
AMES Toxicity : 0.235
Rat Oral Acute Toxicity : 0.073
FDAMDD : 0.418
Skin Sensitization : 0.682
Carcinogencity : 0.155
Eye Corrosion : 0.003
Eye Irritation : 0.756
Respiratory Toxicity : 0.546
Bioconcentration Factor : 2.324
IGC50 : 4.879
LC50FM : 6.805
LC50DM : 6.672
NR-AR : 0.058
NR-AR-LBD: 0.071
NR-AhR : 0.938
NR-Aromatase : 0.645
NR-ER : 0.894
NR-ER-LBD : 0.92
NR-PPAR-gamma : 0.912
SR-ARE : 0.919
SR-ATAD5 : 0.873
SR-HSE : 0.62
SR-MMP : 0.865
SR-p53 : 0.936
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 2
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 6.112
t1/2 : 0.144
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