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Details of : Benzyl cinnamate
Canonical Smiles : C1=CC=C(C=C1)COC(=O)C=CC2=CC=CC=C2
Inchi Key : NGHOLYJTSCBCGC-VAWYXSNFSA-N
IUPAC : benzyl (E)-3-phenylprop-2-enoate
Pubchem ID : 5273469
Smiles : C1=CC=C(C=C1)COC(=O)C=CC2=CC=CC=C2
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 238.1
Volume : 264.668
Density : 0.9
nHA : 2
nHD : 0
nRot : 5
nRing : 2
Max Ring : 6
nHet: 2
fChar : 0
nRig : 14
Flexibility : 0.357
Stereo Centers : 0
TPSA : 26.3
logS : -4.052
logP: 3.91
logD7.4 : 4.693
ABSORPTION
Caco-2 Permeability : -4.649
MDCK Permeability : 0.000033216
Pgp-inhibitor : 0.512
Pgp-substrate : 0.005
HIA : 0.007
F20% : 0.055
F30% : 0.009
DISTRIBUTION
PPB : 0.977052
VD : 0.974
BBB Penetration : 0.624
Fu : 0.0256712
METABOLISM
CYP 1A2 inhibitor : 0.986
CYP 1A2 substrate : 0.202
CYP 2C19 inhibitor : 0.963
CYP 2C19 substrate : 0.072
CYP 2C9 inhibitor : 0.881
CYP 2C9 substrate : 0.145
CYP 2D6 inhibitor : 0.091
CYP 2D6 substrate : 0.156
CYP 3A4 inhibitor : 0.063
CYP 3A4 substrate : 0.317
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MEDICINAL CHEMISTRY
QED : 0.602
SAscore : 1.54
Fsp : 0.062
MCE-18 : 9
NPscore : 0.057
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.266
H-HT : 0.054
DILI : 0.168
AMES Toxicity : 0.759
Rat Oral Acute Toxicity : 0.022
FDAMDD : 0.26
Skin Sensitization : 0.953
Carcinogencity : 0.228
Eye Corrosion : 0.011
Eye Irritation : 0.857
Respiratory Toxicity : 0.153
Bioconcentration Factor : 1.588
IGC50 : 4.292
LC50FM : 5.008
LC50DM : 4.736
NR-AR : 0.256
NR-AR-LBD: 0.504
NR-AhR : 0.058
NR-Aromatase : 0.046
NR-ER : 0.914
NR-ER-LBD : 0.167
NR-PPAR-gamma : 0.112
SR-ARE : 0.645
SR-ATAD5 : 0.834
SR-HSE : 0.772
SR-MMP : 0.38
SR-p53 : 0.494
Acute/Aquatic Toxicity Rule : 3
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 4
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 10.868
t1/2 : 0.773
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