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Details of : Methyl cinnamate
Canonical Smiles : COC(=O)C=CC1=CC=CC=C1
Inchi Key : CCRCUPLGCSFEDV-BQYQJAHWSA-N
IUPAC : methyl (E)-3-phenylprop-2-enoate
Pubchem ID : 637520
Smiles : COC(=O)C=Cc1ccccc1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 162.07
Volume : 177.358
Density : 0.914
nHA : 2
nHD : 0
nRot : 3
nRing : 1
Max Ring : 6
nHet: 2
fChar : 0
nRig : 8
Flexibility : 0.375
Stereo Centers : 0
TPSA : 26.3
logS : -2.425
logP: 2.638
logD7.4 : 3
ABSORPTION
Caco-2 Permeability : -4.418
MDCK Permeability : 0.0000316448
Pgp-inhibitor : 0.013
Pgp-substrate : 0.03
HIA : 0.009
F20% : 0.197
F30% : 0.789
DISTRIBUTION
PPB : 0.886643
VD : 1.575
BBB Penetration : 0.996
Fu : 0.107035
METABOLISM
CYP 1A2 inhibitor : 0.982
CYP 1A2 substrate : 0.826
CYP 2C19 inhibitor : 0.814
CYP 2C19 substrate : 0.666
CYP 2C9 inhibitor : 0.53
CYP 2C9 substrate : 0.539
CYP 2D6 inhibitor : 0.015
CYP 2D6 substrate : 0.541
CYP 3A4 inhibitor : 0.028
CYP 3A4 substrate : 0.349
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MEDICINAL CHEMISTRY
QED : 0.49
SAscore : 1.604
Fsp : 0.1
MCE-18 : 5
NPscore : 0.396
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.055
H-HT : 0.443
DILI : 0.052
AMES Toxicity : 0.452
Rat Oral Acute Toxicity : 0.187
FDAMDD : 0.248
Skin Sensitization : 0.949
Carcinogencity : 0.211
Eye Corrosion : 0.101
Eye Irritation : 0.773
Respiratory Toxicity : 0.599
Bioconcentration Factor : 0.652
IGC50 : 3.089
LC50FM : 3.798
LC50DM : 4.29
NR-AR : 0.309
NR-AR-LBD: 0.431
NR-AhR : 0.018
NR-Aromatase : 0.032
NR-ER : 0.623
NR-ER-LBD : 0.025
NR-PPAR-gamma : 0.036
SR-ARE : 0.487
SR-ATAD5 : 0.579
SR-HSE : 0.655
SR-MMP : 0.052
SR-p53 : 0.318
Acute/Aquatic Toxicity Rule : 3
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 3
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 9.542
t1/2 : 0.859
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