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Details of : Cinnamyl Acetate
Canonical Smiles : Cc(=O)Occ=Cc1=Cc=Cc=C1
Inchi Key : Wjsdhucwmshdcr-Vmpitwqzsa-N
IUPAC : [(E)-3-Phenylprop-2-Enyl] Acetate
Pubchem ID : 5282110
Smiles : CC(=O)OCC=Cc1ccccc1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 176.08
Volume : 194.654
Density : 0.905
nHA : 2
nHD : 0
nRot : 4
nRing : 1
Max Ring : 6
nHet: 2
fChar : 0
nRig : 8
Flexibility : 0.5
Stereo Centers : 0
TPSA : 26.3
logS : -2.182
logP: 2.485
logD7.4 : 2.279
ABSORPTION
Caco-2 Permeability : -4.438
MDCK Permeability : 0.0000367631
Pgp-inhibitor : 0.046
Pgp-substrate : 0.001
HIA : 0.008
F20% : 0.018
F30% : 0.04
DISTRIBUTION
PPB : 0.828503
VD : 1.739
BBB Penetration : 0.997
Fu : 0.224525
METABOLISM
CYP 1A2 inhibitor : 0.984
CYP 1A2 substrate : 0.112
CYP 2C19 inhibitor : 0.491
CYP 2C19 substrate : 0.385
CYP 2C9 inhibitor : 0.079
CYP 2C9 substrate : 0.516
CYP 2D6 inhibitor : 0.036
CYP 2D6 substrate : 0.547
CYP 3A4 inhibitor : 0.028
CYP 3A4 substrate : 0.291
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MEDICINAL CHEMISTRY
QED : 0.66
SAscore : 1.855
Fsp : 0.182
MCE-18 : 5
NPscore : 0.867
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 : 0.047
H-HT : 0.096
DILI : 0.1
AMES Toxicity : 0.468
Rat Oral Acute Toxicity : 0.31
FDAMDD : 0.058
Skin Sensitization : 0.958
Carcinogencity : 0.413
Eye Corrosion : 0.402
Eye Irritation : 0.974
Respiratory Toxicity : 0.46
Bioconcentration Factor : 0.574
IGC50 : 3.055
LC50FM : 4.226
LC50DM : 3.709
NR-AR : 0.027
NR-AR-LBD: 0.015
NR-AhR : 0.115
NR-Aromatase : 0.008
NR-ER : 0.384
NR-ER-LBD : 0.006
NR-PPAR-gamma : 0.002
SR-ARE : 0.429
SR-ATAD5 : 0.207
SR-HSE : 0.279
SR-MMP : 0.03
SR-p53 : 0.215
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 3
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 6.376
t1/2 : 0.863
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