Canonical Smiles : Coc(=O)C(Cc1=Cc(=C(C=C1)O)O)Oc(=O)C=Cc2=Cc(=C(C=C2)O)O
Inchi Key : Xhalvrqbzgzhfe-Bbomdtfksa-N
IUPAC : Methyl (2R)-3-(3,4-Dihydroxyphenyl)-2-[(E)-3-(3,4-Dihydroxyphenyl)Prop-2-Enoyl]Oxypropanoate
Pubchem ID : 6479915
Smiles : COC(=O)C(Cc1ccc(O)c(O)c1)OC(=O)C=Cc1ccc(O)c(O)c1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 374.1
Volume : 366.661
Density : 1.02
nHA : 8
nHD : 4
nRot : 8
nRing : 2
Max Ring : 6
nHet: 8
fChar : 0
nRig : 15
Flexibility : 0.533
Stereo Centers : 1
TPSA : 133.52
logS : -2.337
logP: 2.197
logD7.4 : 1.529
ABSORPTION
Caco-2 Permeability : -5.208
MDCK Permeability : 0.0000117852
Pgp-inhibitor : 0.004
Pgp-substrate : 0.004
HIA : 0.058
F20% : 0.792
F30% : 0.991
DISTRIBUTION
PPB : 0.955754
VD : 0.424
BBB Penetration : 0.036
Fu : 0.0322185
METABOLISM
CYP 1A2 inhibitor : 0.823
CYP 1A2 substrate : 0.272
CYP 2C19 inhibitor : 0.518
CYP 2C19 substrate : 0.052
CYP 2C9 inhibitor : 0.767
CYP 2C9 substrate : 0.87
CYP 2D6 inhibitor : 0.407
CYP 2D6 substrate : 0.574
CYP 3A4 inhibitor : 0.492
CYP 3A4 substrate : 0.199
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MEDICINAL CHEMISTRY
QED : 0.342
SAscore : 2.943
Fsp : 0.158
MCE-18 : 30
NPscore : 1.047
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 1
ALARM NMR Rule : 3
BMS Rule : 0
Chelator Rule : 1
TOXICOLOGY
hERG Blockers : 0.032
H-HT : 0.227
DILI : 0.496
AMES Toxicity : 0.281
Rat Oral Acute Toxicity : 0.444
FDAMDD : 0.33
Skin Sensitization : 0.956
Carcinogencity : 0.21
Eye Corrosion : 0.005
Eye Irritation : 0.791
Respiratory Toxicity : 0.069
Bioconcentration Factor : 0.776
IGC50 : 4.678
LC50FM : 4.985
LC50DM : 5.7
NR-AR : 0.741
NR-AR-LBD: 0.778
NR-AhR : 0.855
NR-Aromatase : 0.565
NR-ER : 0.702
NR-ER-LBD : 0.826
NR-PPAR-gamma : 0.951
SR-ARE : 0.856
SR-ATAD5 : 0.528
SR-HSE : 0.936
SR-MMP : 0.932
SR-p53 : 0.658
Acute/Aquatic Toxicity Rule : 3
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 8
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 3
EXCRETION
CL : 16.928
t1/2 : 0.957
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