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Details of : Methyl-P-Methoxy-Cinnamate
Canonical Smiles : Coc1=Cc=C(C=C1)C=Cc(=O)Oc
Inchi Key : Vezikiagfyztci-Uhfffaoysa-N
IUPAC : Methyl 3-(4-Methoxyphenyl)Prop-2-Enoate
Pubchem ID : 92841
Smiles : COC(=O)C=Cc1ccc(OC)cc1
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 192.08
Volume : 203.444
Density : 0.944
nHA : 3
nHD : 0
nRot : 4
nRing : 1
Max Ring : 6
nHet: 3
fChar : 0
nRig : 8
Flexibility : 0.5
Stereo Centers : 0
TPSA : 35.53
logS : -2.837
logP: 2.688
logD7.4 : 3.084
ABSORPTION
Caco-2 Permeability : -4.489
MDCK Permeability : 0.0000236423
Pgp-inhibitor : 0.521
Pgp-substrate : 0.002
HIA : 0.008
F20% : 0.675
F30% : 0.962
DISTRIBUTION
PPB : 0.905853
VD : 0.719
BBB Penetration : 0.992
Fu : 0.0887565
METABOLISM
CYP 1A2 inhibitor : 0.977
CYP 1A2 substrate : 0.939
CYP 2C19 inhibitor : 0.879
CYP 2C19 substrate : 0.82
CYP 2C9 inhibitor : 0.548
CYP 2C9 substrate : 0.849
CYP 2D6 inhibitor : 0.149
CYP 2D6 substrate : 0.888
CYP 3A4 inhibitor : 0.222
CYP 3A4 substrate : 0.506
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MEDICINAL CHEMISTRY
QED : 0.542
SAscore : 1.648
Fsp : 0.182
MCE-18 : 6
NPscore : 0.318
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 2
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.174
H-HT : 0.752
DILI : 0.236
AMES Toxicity : 0.446
Rat Oral Acute Toxicity : 0.316
FDAMDD : 0.209
Skin Sensitization : 0.953
Carcinogencity : 0.416
Eye Corrosion : 0.03
Eye Irritation : 0.572
Respiratory Toxicity : 0.778
Bioconcentration Factor : 0.78
IGC50 : 3.406
LC50FM : 3.873
LC50DM : 5.135
NR-AR : 0.349
NR-AR-LBD: 0.238
NR-AhR : 0.012
NR-Aromatase : 0.05
NR-ER : 0.596
NR-ER-LBD : 0.062
NR-PPAR-gamma : 0.011
SR-ARE : 0.539
SR-ATAD5 : 0.745
SR-HSE : 0.276
SR-MMP : 0.091
SR-p53 : 0.452
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 : 9.739
t1/2 : 0.822
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