Canonical Smiles : CC(C)CCCC(C)(C=C)OC(=O)C
Inchi Key : DMSMQGBPJBKXNU-UHFFFAOYSA-N
IUPAC : 3,7-dimethyloct-1-en-3-yl acetate
Pubchem ID : 109318
Smiles : C=CC(C)(CCCC(C)C)OC(C)=O
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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 : -3.234
logP: 3.513
logD7.4 : 3.623
ABSORPTION
Caco-2 Permeability : -4.337
MDCK Permeability : 0.0000246317
Pgp-inhibitor : 0.003
Pgp-substrate : 0
HIA : 0.004
F20% : 0.013
F30% : 0.205
DISTRIBUTION
PPB : 0.85264
VD : 1.411
BBB Penetration : 0.991
Fu : 0.259105
METABOLISM
CYP 1A2 inhibitor : 0.406
CYP 1A2 substrate : 0.199
CYP 2C19 inhibitor : 0.236
CYP 2C19 substrate : 0.903
CYP 2C9 inhibitor : 0.285
CYP 2C9 substrate : 0.374
CYP 2D6 inhibitor : 0.055
CYP 2D6 substrate : 0.102
CYP 3A4 inhibitor : 0.679
CYP 3A4 substrate : 0.361
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MEDICINAL CHEMISTRY
QED : 0.483
SAscore : 3.187
Fsp : 0.75
MCE-18 : 5
NPscore : 1.791
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.012
H-HT : 0.082
DILI : 0.255
AMES Toxicity : 0.012
Rat Oral Acute Toxicity : 0.022
FDAMDD : 0.015
Skin Sensitization : 0.842
Carcinogencity : 0.149
Eye Corrosion : 0.933
Eye Irritation : 0.97
Respiratory Toxicity : 0.106
Bioconcentration Factor : 1.452
IGC50 : 3.224
LC50FM : 3.728
LC50DM : 4.355
NR-AR : 0.012
NR-AR-LBD: 0.003
NR-AhR : 0.006
NR-Aromatase : 0.008
NR-ER : 0.102
NR-ER-LBD : 0.094
NR-PPAR-gamma : 0.004
SR-ARE : 0.03
SR-ATAD5 : 0.004
SR-HSE : 0.11
SR-MMP : 0.034
SR-p53 : 0.022
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 1
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 3.847
t1/2 : 0.485
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