Canonical Smiles : CCC(C)CCCC(C)CCCC(C)CCCC(C)C
Inchi Key : GGYKPYDKXLHNTI-UHFFFAOYSA-N
IUPAC : 2,6,10,14-tetramethylhexadecane
Pubchem ID : 12523
Smiles : CCC(C)CCCC(C)CCCC(C)CCCC(C)C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 282.33
Volume : 354.476
Density : 0.796
nHA : 0
nHD : 0
nRot : 13
nRing : 0
Max Ring : 0
nHet: 0
fChar : 0
nRig : 0
Flexibility : inf
Stereo Centers : 3
TPSA : 0
logS : -7.251
logP: 8.793
logD7.4 : 6.835
ABSORPTION
Caco-2 Permeability : -4.566
MDCK Permeability : 0.00000631468
Pgp-inhibitor : 0.037
Pgp-substrate : 0.001
HIA : 0.002
F20% : 0.205
F30% : 0.882
DISTRIBUTION
PPB : 0.982004
VD : 2.853
BBB Penetration : 0.406
Fu : 0.019316
METABOLISM
CYP 1A2 inhibitor : 0.207
CYP 1A2 substrate : 0.182
CYP 2C19 inhibitor : 0.279
CYP 2C19 substrate : 0.528
CYP 2C9 inhibitor : 0.296
CYP 2C9 substrate : 0.926
CYP 2D6 inhibitor : 0.03
CYP 2D6 substrate : 0.024
CYP 3A4 inhibitor : 0.171
CYP 3A4 substrate : 0.117
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MEDICINAL CHEMISTRY
QED : 0.328
SAscore : 3.102
Fsp : 1
MCE-18 : 4
NPscore : 0.619
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 1
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.039
H-HT : 0.019
DILI : 0.174
AMES Toxicity : 0.005
Rat Oral Acute Toxicity : 0.013
FDAMDD : 0.024
Skin Sensitization : 0.944
Carcinogencity : 0.032
Eye Corrosion : 0.992
Eye Irritation : 0.933
Respiratory Toxicity : 0.134
Bioconcentration Factor : 2.497
IGC50 : 5.327
LC50FM : 5.348
LC50DM : 5.895
NR-AR : 0.005
NR-AR-LBD: 0.002
NR-AhR : 0.003
NR-Aromatase : 0.004
NR-ER : 0.339
NR-ER-LBD : 0.422
NR-PPAR-gamma : 0.005
SR-ARE : 0.018
SR-ATAD5 : 0.001
SR-HSE : 0.539
SR-MMP : 0.072
SR-p53 : 0.001
Acute/Aquatic Toxicity Rule : 1
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 : 6.623
t1/2 : 0.026
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