Canonical Smiles : Coc1=C(C=Cc(=C1O)C(=O)C=Cc2=Cc=C(C=C2)O)O
Inchi Key : Zfzidbskeijnrs-Xbxarrhusa-N
IUPAC : (E)-1-(2,4-Dihydroxy-3-Methoxyphenyl)-3-(4-Hydroxyphenyl)Prop-2-En-1-One
Pubchem ID : 6439187
Smiles : COc1c(O)ccc(C(=O)C=Cc2ccc(O)cc2)c1O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 286.08
Volume : 291.039
Density : 0.983
nHA : 5
nHD : 3
nRot : 4
nRing : 2
Max Ring : 6
nHet: 5
fChar : 0
nRig : 14
Flexibility : 0.286
Stereo Centers : 0
TPSA : 86.99
logS : -3.233
logP: 2.833
logD7.4 : 2.478
ABSORPTION
Caco-2 Permeability : -4.764
MDCK Permeability : 0.0000134664
Pgp-inhibitor : 0.004
Pgp-substrate : 0.006
HIA : 0.006
F20% : 0.004
F30% : 0.012
DISTRIBUTION
PPB : 1.00229
VD : 0.383
BBB Penetration : 0.113
Fu : 0.0100114
METABOLISM
CYP 1A2 inhibitor : 0.954
CYP 1A2 substrate : 0.499
CYP 2C19 inhibitor : 0.522
CYP 2C19 substrate : 0.062
CYP 2C9 inhibitor : 0.722
CYP 2C9 substrate : 0.89
CYP 2D6 inhibitor : 0.546
CYP 2D6 substrate : 0.765
CYP 3A4 inhibitor : 0.721
CYP 3A4 substrate : 0.248
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MEDICINAL CHEMISTRY
QED : 0.594
SAscore : 2.248
Fsp : 0.062
MCE-18 : 13
NPscore : 1.056
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 : 0.067
H-HT : 0.179
DILI : 0.561
AMES Toxicity : 0.744
Rat Oral Acute Toxicity : 0.809
FDAMDD : 0.438
Skin Sensitization : 0.947
Carcinogencity : 0.683
Eye Corrosion : 0.01
Eye Irritation : 0.947
Respiratory Toxicity : 0.679
Bioconcentration Factor : 1.263
IGC50 : 5.006
LC50FM : 6.232
LC50DM : 6.27
NR-AR : 0.026
NR-AR-LBD: 0.706
NR-AhR : 0.96
NR-Aromatase : 0.862
NR-ER : 0.925
NR-ER-LBD : 0.96
NR-PPAR-gamma : 0.938
SR-ARE : 0.955
SR-ATAD5 : 0.791
SR-HSE : 0.96
SR-MMP : 0.983
SR-p53 : 0.959
Acute/Aquatic Toxicity Rule : 2
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 9
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 2
EXCRETION
CL : 12.018
t1/2 : 0.918
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