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Details of : E-Isoamyl cinnamate
Canonical Smiles : CC(C)CCOC(=O)C=CC1=CC=CC=C1
Inchi Key : JFHCDEYLWGVZMX-CMDGGOBGSA-N
IUPAC : 3-methylbutyl (E)-3-phenylprop-2-enoate
Pubchem ID : 5273467
Smiles : CC(C)CCOC(=O)C=CC1=CC=CC=C1
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 218.13
Volume : 246.542
Density : 0.885
nHA : 2
nHD : 0
nRot : 6
nRing : 1
Max Ring : 6
nHet: 2
fChar : 0
nRig : 8
Flexibility : 0.75
Stereo Centers : 0
TPSA : 26.3
logS : -4.268
logP: 4.173
logD7.4 : 4.274
ABSORPTION
Caco-2 Permeability : -4.401
MDCK Permeability : 0.0000356141
Pgp-inhibitor : 0.178
Pgp-substrate : 0.014
HIA : 0.004
F20% : 0.182
F30% : 0.857
DISTRIBUTION
PPB : 0.964391
VD : 1.899
BBB Penetration : 0.787
Fu : 0.0375876
METABOLISM
CYP 1A2 inhibitor : 0.961
CYP 1A2 substrate : 0.299
CYP 2C19 inhibitor : 0.911
CYP 2C19 substrate : 0.369
CYP 2C9 inhibitor : 0.906
CYP 2C9 substrate : 0.831
CYP 2D6 inhibitor : 0.024
CYP 2D6 substrate : 0.138
CYP 3A4 inhibitor : 0.085
CYP 3A4 substrate : 0.255
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MEDICINAL CHEMISTRY
QED : 0.56
SAscore : 1.808
Fsp : 0.357
MCE-18 : 6
NPscore : 0.291
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 : 0.148
H-HT : 0.066
DILI : 0.035
AMES Toxicity : 0.041
Rat Oral Acute Toxicity : 0.038
FDAMDD : 0.104
Skin Sensitization : 0.954
Carcinogencity : 0.206
Eye Corrosion : 0.094
Eye Irritation : 0.905
Respiratory Toxicity : 0.497
Bioconcentration Factor : 1.117
IGC50 : 3.966
LC50FM : 4.677
LC50DM : 4.371
NR-AR : 0.033
NR-AR-LBD: 0.012
NR-AhR : 0.016
NR-Aromatase : 0.021
NR-ER : 0.849
NR-ER-LBD : 0.048
NR-PPAR-gamma : 0.015
SR-ARE : 0.574
SR-ATAD5 : 0.507
SR-HSE : 0.787
SR-MMP : 0.136
SR-p53 : 0.239
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 : 10.639
t1/2 : 0.547
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