Canonical Smiles : Coc1=Cc(=Cc(=C1C(=O)C=Cc2=Cc=Cc=C2)O)O
Inchi Key : Nyszjnuivubqmm-Bqyqjahwsa-N
IUPAC : (E)-1-(2,4-Dihydroxy-6-Methoxyphenyl)-3-Phenylprop-2-En-1-One
Pubchem ID : 641785
Smiles : COc1cc(O)cc(O)c1C(=O)C=Cc1ccccc1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 270.09
Volume : 282.249
Density : 0.957
nHA : 4
nHD : 2
nRot : 4
nRing : 2
Max Ring : 6
nHet: 4
fChar : 0
nRig : 14
Flexibility : 0.286
Stereo Centers : 0
TPSA : 66.76
logS : -3.225
logP: 3.035
logD7.4 : 3.12
ABSORPTION
Caco-2 Permeability : -4.867
MDCK Permeability : 0.0000152676
Pgp-inhibitor : 0.006
Pgp-substrate : 0.011
HIA : 0.008
F20% : 0.011
F30% : 0.338
DISTRIBUTION
PPB : 0.988683
VD : 0.537
BBB Penetration : 0.246
Fu : 0.00896908
METABOLISM
CYP 1A2 inhibitor : 0.986
CYP 1A2 substrate : 0.708
CYP 2C19 inhibitor : 0.705
CYP 2C19 substrate : 0.084
CYP 2C9 inhibitor : 0.751
CYP 2C9 substrate : 0.934
CYP 2D6 inhibitor : 0.841
CYP 2D6 substrate : 0.871
CYP 3A4 inhibitor : 0.819
CYP 3A4 substrate : 0.181
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MEDICINAL CHEMISTRY
QED : 0.662
SAscore : 2.096
Fsp : 0.062
MCE-18 : 12
NPscore : 0.926
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 3
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.072
H-HT : 0.173
DILI : 0.822
AMES Toxicity : 0.811
Rat Oral Acute Toxicity : 0.749
FDAMDD : 0.872
Skin Sensitization : 0.935
Carcinogencity : 0.523
Eye Corrosion : 0.018
Eye Irritation : 0.974
Respiratory Toxicity : 0.772
Bioconcentration Factor : 1.331
IGC50 : 5.161
LC50FM : 6.209
LC50DM : 6.119
NR-AR : 0.015
NR-AR-LBD: 0.758
NR-AhR : 0.966
NR-Aromatase : 0.758
NR-ER : 0.902
NR-ER-LBD : 0.911
NR-PPAR-gamma : 0.8
SR-ARE : 0.945
SR-ATAD5 : 0.793
SR-HSE : 0.93
SR-MMP : 0.972
SR-p53 : 0.949
Acute/Aquatic Toxicity Rule : 2
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 6
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 2
EXCRETION
CL : 12.553
t1/2 : 0.887
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