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Details of : Cinnamic Acid
Canonical Smiles : C1=Cc=C(C=C1)C=Cc(=O)O
Inchi Key : Wbywaxjhaxsjni-Votsokgwsa-N
IUPAC : (E)-3-Phenylprop-2-Enoic Acid
Pubchem ID : 444539
Smiles : O=C(O)C=Cc1ccccc1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 148.05
Volume : 160.062
Density : 0.925
nHA : 2
nHD : 1
nRot : 2
nRing : 1
Max Ring : 6
nHet: 2
fChar : 0
nRig : 8
Flexibility : 0.25
Stereo Centers : 0
TPSA : 37.3
logS : -2.051
logP: 2.363
logD7.4 : 2.58
ABSORPTION
Caco-2 Permeability : -4.797
MDCK Permeability : 0.0000190639
Pgp-inhibitor : 0
Pgp-substrate : 0.028
HIA : 0.013
F20% : 0.005
F30% : 0.059
DISTRIBUTION
PPB : 0.887172
VD : 0.221
BBB Penetration : 0.614
Fu : 0.0590179
METABOLISM
CYP 1A2 inhibitor : 0.097
CYP 1A2 substrate : 0.078
CYP 2C19 inhibitor : 0.035
CYP 2C19 substrate : 0.061
CYP 2C9 inhibitor : 0.237
CYP 2C9 substrate : 0.35
CYP 2D6 inhibitor : 0.015
CYP 2D6 substrate : 0.128
CYP 3A4 inhibitor : 0.01
CYP 3A4 substrate : 0.127
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MEDICINAL CHEMISTRY
QED : 0.649
SAscore : 1.535
Fsp : 0
MCE-18 : 5
NPscore : 0.404
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.024
H-HT : 0.685
DILI : 0.433
AMES Toxicity : 0.07
Rat Oral Acute Toxicity : 0.14
FDAMDD : 0.033
Skin Sensitization : 0.951
Carcinogencity : 0.047
Eye Corrosion : 0.737
Eye Irritation : 0.992
Respiratory Toxicity : 0.624
Bioconcentration Factor : 0.48
IGC50 : 2.884
LC50FM : 3.425
LC50DM : 3.641
NR-AR : 0.78
NR-AR-LBD: 0.125
NR-AhR : 0.028
NR-Aromatase : 0.009
NR-ER : 0.154
NR-ER-LBD : 0.015
NR-PPAR-gamma : 0.021
SR-ARE : 0.505
SR-ATAD5 : 0.018
SR-HSE : 0.087
SR-MMP : 0.038
SR-p53 : 0.017
Acute/Aquatic Toxicity Rule : 2
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 2
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 2.221
t1/2 : 0.892
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