Canonical Smiles : CC(=CCCC(=CCOC(=O)C)C)C
Inchi Key : HIGQPQRQIQDZMP-FLIBITNWSA-N
IUPAC : [(2Z)-3,7-dimethylocta-2,6-dienyl] acetate
Pubchem ID : 1549025
Smiles : CC(=O)OCC=C(C)CCC=C(C)C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 196.15
Volume : 225.779
Density : 0.869
nHA : 2
nHD : 0
nRot : 6
nRing : 0
Max Ring : 0
nHet: 2
fChar : 0
nRig : 3
Flexibility : 2
Stereo Centers : 0
TPSA : 26.3
logS : -3.356
logP: 4.38
logD7.4 : 3.239
ABSORPTION
Caco-2 Permeability : -4.42
MDCK Permeability : 0.0000241864
Pgp-inhibitor : 0.433
Pgp-substrate : 0.004
HIA : 0.006
F20% : 0.927
F30% : 0.274
DISTRIBUTION
PPB : 0.878762
VD : 2.704
BBB Penetration : 0.763
Fu : 0.117924
METABOLISM
CYP 1A2 inhibitor : 0.933
CYP 1A2 substrate : 0.104
CYP 2C19 inhibitor : 0.284
CYP 2C19 substrate : 0.519
CYP 2C9 inhibitor : 0.109
CYP 2C9 substrate : 0.496
CYP 2D6 inhibitor : 0.072
CYP 2D6 substrate : 0.118
CYP 3A4 inhibitor : 0.079
CYP 3A4 substrate : 0.241
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MEDICINAL CHEMISTRY
QED : 0.498
SAscore : 2.548
Fsp : 0.583
MCE-18 : 0
NPscore : 2.401
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.013
H-HT : 0.917
DILI : 0.324
AMES Toxicity : 0.012
Rat Oral Acute Toxicity : 0.014
FDAMDD : 0.017
Skin Sensitization : 0.926
Carcinogencity : 0.3
Eye Corrosion : 0.668
Eye Irritation : 0.983
Respiratory Toxicity : 0.044
Bioconcentration Factor : 1.156
IGC50 : 2.458
LC50FM : 4.662
LC50DM : 5.843
NR-AR : 0.037
NR-AR-LBD: 0.005
NR-AhR : 0.031
NR-Aromatase : 0.007
NR-ER : 0.064
NR-ER-LBD : 0.032
NR-PPAR-gamma : 0.004
SR-ARE : 0.054
SR-ATAD5 : 0.005
SR-HSE : 0.494
SR-MMP : 0.025
SR-p53 : 0.012
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 2
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 9.707
t1/2 : 0.506
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