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Details of : Phenethyl cinnamate
Canonical Smiles : C1=CC=C(C=C1)CCOC(=O)C=CC2=CC=CC=C2
Inchi Key : MJQVZIANGRDJBT-VAWYXSNFSA-N
IUPAC : 2-phenylethyl (E)-3-phenylprop-2-enoate
Pubchem ID : 5369459
Smiles : C1=CC=C(C=C1)CCOC(=O)C=CC2=CC=CC=C2
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 252.12
Volume : 281.964
Density : 0.894
nHA : 2
nHD : 0
nRot : 6
nRing : 2
Max Ring : 6
nHet: 2
fChar : 0
nRig : 14
Flexibility : 0.429
Stereo Centers : 0
TPSA : 26.3
logS : -4.612
logP: 4.263
logD7.4 : 4.068
ABSORPTION
Caco-2 Permeability : -4.653
MDCK Permeability : 0.0000284696
Pgp-inhibitor : 0.89
Pgp-substrate : 0.005
HIA : 0.01
F20% : 0.234
F30% : 0.905
DISTRIBUTION
PPB : 0.979393
VD : 0.902
BBB Penetration : 0.538
Fu : 0.0161495
METABOLISM
CYP 1A2 inhibitor : 0.989
CYP 1A2 substrate : 0.185
CYP 2C19 inhibitor : 0.966
CYP 2C19 substrate : 0.068
CYP 2C9 inhibitor : 0.928
CYP 2C9 substrate : 0.241
CYP 2D6 inhibitor : 0.19
CYP 2D6 substrate : 0.202
CYP 3A4 inhibitor : 0.273
CYP 3A4 substrate : 0.333
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MEDICINAL CHEMISTRY
QED : 0.601
SAscore : 1.636
Fsp : 0.118
MCE-18 : 9
NPscore : 0.172
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.434
H-HT : 0.06
DILI : 0.029
AMES Toxicity : 0.645
Rat Oral Acute Toxicity : 0.015
FDAMDD : 0.698
Skin Sensitization : 0.965
Carcinogencity : 0.196
Eye Corrosion : 0.014
Eye Irritation : 0.851
Respiratory Toxicity : 0.237
Bioconcentration Factor : 1.529
IGC50 : 4.204
LC50FM : 4.849
LC50DM : 4.884
NR-AR : 0.605
NR-AR-LBD: 0.592
NR-AhR : 0.125
NR-Aromatase : 0.082
NR-ER : 0.94
NR-ER-LBD : 0.037
NR-PPAR-gamma : 0.477
SR-ARE : 0.76
SR-ATAD5 : 0.935
SR-HSE : 0.721
SR-MMP : 0.31
SR-p53 : 0.319
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 : 10.821
t1/2 : 0.639
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