Canonical Smiles : C1=CC(=CC=C1/C=C/C(=O)OCC(CO)OC(=O)/C=C/C2=CC=C(C=C2)O)O
Inchi Key : BGQSICSUVXWPAE-YDWXAUTNSA-N
IUPAC : [3-hydroxy-2-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxypropyl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
Pubchem ID : 14034129
Smiles : O=C(C=Cc1ccc(O)cc1)OCC(CO)OC(=O)C=Cc1ccc(O)cc1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 384.12
Volume : 389.826
Density : 0.985
nHA : 7
nHD : 3
nRot : 10
nRing : 2
Max Ring : 6
nHet: 7
fChar : 0
nRig : 16
Flexibility : 0.625
Stereo Centers : 1
TPSA : 113.29
logS : -3.018
logP: 3.095
logD7.4 : 3.287
ABSORPTION
Caco-2 Permeability : -4.992
MDCK Permeability : 0.0000169261
Pgp-inhibitor : 0.009
Pgp-substrate : 0.006
HIA : 0.382
F20% : 0.996
F30% : 0.997
DISTRIBUTION
PPB : 0.977178
VD : 0.307
BBB Penetration : 0.447
Fu : 0.0174672
METABOLISM
CYP 1A2 inhibitor : 0.677
CYP 1A2 substrate : 0.035
CYP 2C19 inhibitor : 0.781
CYP 2C19 substrate : 0.062
CYP 2C9 inhibitor : 0.838
CYP 2C9 substrate : 0.966
CYP 2D6 inhibitor : 0.301
CYP 2D6 substrate : 0.863
CYP 3A4 inhibitor : 0.633
CYP 3A4 substrate : 0.239
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MEDICINAL CHEMISTRY
QED : 0.473
SAscore : 2.882
Fsp : 0.143
MCE-18 : 26
NPscore : 0.911
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 : 0.239
H-HT : 0.189
DILI : 0.029
AMES Toxicity : 0.151
Rat Oral Acute Toxicity : 0.515
FDAMDD : 0.153
Skin Sensitization : 0.963
Carcinogencity : 0.483
Eye Corrosion : 0.003
Eye Irritation : 0.044
Respiratory Toxicity : 0.049
Bioconcentration Factor : 0.593
IGC50 : 4.541
LC50FM : 4.678
LC50DM : 4.952
NR-AR : 0.659
NR-AR-LBD: 0.95
NR-AhR : 0.539
NR-Aromatase : 0.699
NR-ER : 0.93
NR-ER-LBD : 0.93
NR-PPAR-gamma : 0.966
SR-ARE : 0.96
SR-ATAD5 : 0.822
SR-HSE : 0.948
SR-MMP : 0.963
SR-p53 : 0.945
Acute/Aquatic Toxicity Rule : 4
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 3
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 2
EXCRETION
CL : 11.654
t1/2 : 0.954
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