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Plant List having: Cis-3-Hexenyl Benzoate
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Details of : Cis-3-Hexenyl Benzoate
Canonical Smiles : CCC=CCCOC(=O)C1=CC=CC=C1
Inchi Key : BCOXBEHFBZOJJZ-ARJAWSKDSA-N
IUPAC : [(Z)-hex-3-enyl] benzoate
Pubchem ID : 5367706
Smiles : CCC=CCCOC(=O)c1ccccc1
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 204.12
Volume : 229.246
Density : 0.89
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 : -4.137
logP: 3.941
logD7.4 : 4.007
ABSORPTION
Caco-2 Permeability : -4.235
MDCK Permeability : 0.0000300153
Pgp-inhibitor : 0.001
Pgp-substrate : 0.001
HIA : 0.003
F20% : 0.008
F30% : 0.394
DISTRIBUTION
PPB : 0.953661
VD : 1.419
BBB Penetration : 0.176
Fu : 0.0415156
METABOLISM
CYP 1A2 inhibitor : 0.985
CYP 1A2 substrate : 0.318
CYP 2C19 inhibitor : 0.929
CYP 2C19 substrate : 0.072
CYP 2C9 inhibitor : 0.521
CYP 2C9 substrate : 0.757
CYP 2D6 inhibitor : 0.103
CYP 2D6 substrate : 0.196
CYP 3A4 inhibitor : 0.195
CYP 3A4 substrate : 0.158
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MEDICINAL CHEMISTRY
QED : 0.418
SAscore : 1.879
Fsp : 0.308
MCE-18 : 5
NPscore : 0.587
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.104
H-HT : 0.006
DILI : 0.033
AMES Toxicity : 0.011
Rat Oral Acute Toxicity : 0.006
FDAMDD : 0.007
Skin Sensitization : 0.931
Carcinogencity : 0.271
Eye Corrosion : 0.372
Eye Irritation : 0.992
Respiratory Toxicity : 0.096
Bioconcentration Factor : 0.528
IGC50 : 3.833
LC50FM : 4.143
LC50DM : 4.318
NR-AR : 0.032
NR-AR-LBD: 0.014
NR-AhR : 0.038
NR-Aromatase : 0.034
NR-ER : 0.296
NR-ER-LBD : 0.016
NR-PPAR-gamma : 0.01
SR-ARE : 0.038
SR-ATAD5 : 0.055
SR-HSE : 0.254
SR-MMP : 0.078
SR-p53 : 0.017
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 0
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 12.992
t1/2 : 0.713
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