Canonical Smiles : C1=CC(=CC=C1C=CC(=O)OC(CO)CO)O
Inchi Key : FFUFAQREPMLRLE-ZZXKWVIFSA-N
IUPAC : 1,3-dihydroxypropan-2-yl (E)-3-(4-hydroxyphenyl)prop-2-enoate
Pubchem ID : 101688442
Smiles : O=C(C=Cc1ccc(O)cc1)OC(CO)CO
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 238.08
Volume : 238.321
Density : 0.999
nHA : 5
nHD : 3
nRot : 6
nRing : 1
Max Ring : 6
nHet: 5
fChar : 0
nRig : 8
Flexibility : 0.75
Stereo Centers : 0
TPSA : 86.99
logS : -0.612
logP: 0.686
logD7.4 : 1.1
ABSORPTION
Caco-2 Permeability : -4.778
MDCK Permeability : 0.000622561
Pgp-inhibitor : 0
Pgp-substrate : 0.006
HIA : 0.554
F20% : 0.485
F30% : 0.994
DISTRIBUTION
PPB : 0.274259
VD : 0.627
BBB Penetration : 0.548
Fu : 0.720047
METABOLISM
CYP 1A2 inhibitor : 0.158
CYP 1A2 substrate : 0.044
CYP 2C19 inhibitor : 0.04
CYP 2C19 substrate : 0.079
CYP 2C9 inhibitor : 0.036
CYP 2C9 substrate : 0.25
CYP 2D6 inhibitor : 0.006
CYP 2D6 substrate : 0.262
CYP 3A4 inhibitor : 0.045
CYP 3A4 substrate : 0.218
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MEDICINAL CHEMISTRY
QED : 0.507
SAscore : 2.296
Fsp : 0.25
MCE-18 : 7
NPscore : 1.212
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 : 0.043
H-HT : 0.187
DILI : 0.033
AMES Toxicity : 0.029
Rat Oral Acute Toxicity : 0.203
FDAMDD : 0.012
Skin Sensitization : 0.887
Carcinogencity : 0.514
Eye Corrosion : 0.003
Eye Irritation : 0.282
Respiratory Toxicity : 0.079
Bioconcentration Factor : 0.487
IGC50 : 2.092
LC50FM : 3.35
LC50DM : 3.319
NR-AR : 0.024
NR-AR-LBD: 0.469
NR-AhR : 0.046
NR-Aromatase : 0.067
NR-ER : 0.278
NR-ER-LBD : 0.017
NR-PPAR-gamma : 0.026
SR-ARE : 0.46
SR-ATAD5 : 0.4
SR-HSE : 0.815
SR-MMP : 0.507
SR-p53 : 0.665
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 : 7.952
t1/2 : 0.959
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