Canonical Smiles : CC(CCC=C(C)C)CCOC(=O)C
Inchi Key : JOZKFWLRHCDGJA-UHFFFAOYSA-N
IUPAC : 3,7-dimethyloct-6-enyl acetate
Pubchem ID : 9017
Smiles : CC(CCC=C(C)C)CCOC(=O)C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 198.16
Volume : 228.416
Density : 0.868
nHA : 2
nHD : 0
nRot : 7
nRing : 0
Max Ring : 0
nHet: 2
fChar : 0
nRig : 2
Flexibility : 3.5
Stereo Centers : 1
TPSA : 26.3
logS : -3.825
logP: 4.192
logD7.4 : 3.607
ABSORPTION
Caco-2 Permeability : -4.37
MDCK Permeability : 0.0000251273
Pgp-inhibitor : 0.311
Pgp-substrate : 0.002
HIA : 0.004
F20% : 0.905
F30% : 0.386
DISTRIBUTION
PPB : 0.927432
VD : 1.625
BBB Penetration : 0.842
Fu : 0.0844947
METABOLISM
CYP 1A2 inhibitor : 0.966
CYP 1A2 substrate : 0.151
CYP 2C19 inhibitor : 0.449
CYP 2C19 substrate : 0.531
CYP 2C9 inhibitor : 0.282
CYP 2C9 substrate : 0.541
CYP 2D6 inhibitor : 0.029
CYP 2D6 substrate : 0.11
CYP 3A4 inhibitor : 0.069
CYP 3A4 substrate : 0.221
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MEDICINAL CHEMISTRY
QED : 0.483
SAscore : 2.838
Fsp : 0.75
MCE-18 : 3
NPscore : 1.886
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 : 0.014
H-HT : 0.384
DILI : 0.184
AMES Toxicity : 0.006
Rat Oral Acute Toxicity : 0.008
FDAMDD : 0.019
Skin Sensitization : 0.931
Carcinogencity : 0.22
Eye Corrosion : 0.926
Eye Irritation : 0.983
Respiratory Toxicity : 0.067
Bioconcentration Factor : 1.18
IGC50 : 3.071
LC50FM : 4.119
LC50DM : 5.356
NR-AR : 0.017
NR-AR-LBD: 0.004
NR-AhR : 0.026
NR-Aromatase : 0.004
NR-ER : 0.074
NR-ER-LBD : 0.246
NR-PPAR-gamma : 0.002
SR-ARE : 0.029
SR-ATAD5 : 0.006
SR-HSE : 0.713
SR-MMP : 0.018
SR-p53 : 0.011
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 : 8.722
t1/2 : 0.372
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