Canonical Smiles : CC(C)CC(=O)OCC=C(C)CCC=C(C)C
Inchi Key : SOUKTGNMIRUIQN-ZROIWOOFSA-N
IUPAC : [(2Z)-3,7-dimethylocta-2,6-dienyl] 3-methylbutanoate
Pubchem ID : 6429039
Smiles : CC(C)=CCCC(C)=CCOC(=O)CC(C)C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 238.19
Volume : 277.667
Density : 0.858
nHA : 2
nHD : 0
nRot : 8
nRing : 0
Max Ring : 0
nHet: 2
fChar : 0
nRig : 3
Flexibility : 2.667
Stereo Centers : 0
TPSA : 26.3
logS : -4.998
logP: 5.559
logD7.4 : 4.761
ABSORPTION
Caco-2 Permeability : -4.388
MDCK Permeability : 0.000026553
Pgp-inhibitor : 0.649
Pgp-substrate : 0.002
HIA : 0.003
F20% : 0.896
F30% : 0.13
DISTRIBUTION
PPB : 0.936989
VD : 3.641
BBB Penetration : 0.27
Fu : 0.050364
METABOLISM
CYP 1A2 inhibitor : 0.929
CYP 1A2 substrate : 0.103
CYP 2C19 inhibitor : 0.572
CYP 2C19 substrate : 0.434
CYP 2C9 inhibitor : 0.695
CYP 2C9 substrate : 0.773
CYP 2D6 inhibitor : 0.022
CYP 2D6 substrate : 0.074
CYP 3A4 inhibitor : 0.169
CYP 3A4 substrate : 0.232
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MEDICINAL CHEMISTRY
QED : 0.489
SAscore : 2.567
Fsp : 0.667
MCE-18 : 0
NPscore : 1.876
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.013
H-HT : 0.899
DILI : 0.408
AMES Toxicity : 0.006
Rat Oral Acute Toxicity : 0.015
FDAMDD : 0.015
Skin Sensitization : 0.941
Carcinogencity : 0.299
Eye Corrosion : 0.762
Eye Irritation : 0.965
Respiratory Toxicity : 0.056
Bioconcentration Factor : 1.722
IGC50 : 3.088
LC50FM : 4.942
LC50DM : 5.922
NR-AR : 0.034
NR-AR-LBD: 0.003
NR-AhR : 0.017
NR-Aromatase : 0.006
NR-ER : 0.062
NR-ER-LBD : 0.346
NR-PPAR-gamma : 0.005
SR-ARE : 0.043
SR-ATAD5 : 0.003
SR-HSE : 0.562
SR-MMP : 0.02
SR-p53 : 0.003
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 : 16.675
t1/2 : 0.321
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