Canonical Smiles : Cc(C)Cccc(C)Cccc(C)Cccc(C)C
Inchi Key : Xojvvfbfdxdteg-Uhfffaoysa-N
IUPAC : 2,6,10,14-Tetramethylpentadecane
Pubchem ID : 15979
Smiles : CC(C)CCCC(C)CCCC(C)CCCC(C)C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 268.31
Volume : 337.18
Density : 0.796
nHA : 0
nHD : 0
nRot : 12
nRing : 0
Max Ring : 0
nHet: 0
fChar : 0
nRig : 0
Flexibility : inf
Stereo Centers : 2
TPSA : 0
logS : -7.215
logP: 8.45
logD7.4 : 6.773
ABSORPTION
Caco-2 Permeability : -4.494
MDCK Permeability : 0.00000767878
Pgp-inhibitor : 0.028
Pgp-substrate : 0.002
HIA : 0.003
F20% : 0.204
F30% : 0.883
DISTRIBUTION
PPB : 0.981517
VD : 2.77
BBB Penetration : 0.384
Fu : 0.0225287
METABOLISM
CYP 1A2 inhibitor : 0.148
CYP 1A2 substrate : 0.184
CYP 2C19 inhibitor : 0.3
CYP 2C19 substrate : 0.681
CYP 2C9 inhibitor : 0.325
CYP 2C9 substrate : 0.962
CYP 2D6 inhibitor : 0.021
CYP 2D6 substrate : 0.023
CYP 3A4 inhibitor : 0.145
CYP 3A4 substrate : 0.122
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MEDICINAL CHEMISTRY
QED : 0.354
SAscore : 2.664
Fsp : 1
MCE-18 : 4
NPscore : 0.472
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 : 0.032
H-HT : 0.025
DILI : 0.297
AMES Toxicity : 0.004
Rat Oral Acute Toxicity : 0.017
FDAMDD : 0.019
Skin Sensitization : 0.932
Carcinogencity : 0.037
Eye Corrosion : 0.991
Eye Irritation : 0.95
Respiratory Toxicity : 0.124
Bioconcentration Factor : 2.737
IGC50 : 5.285
LC50FM : 5.738
LC50DM : 5.537
NR-AR : 0.004
NR-AR-LBD: 0.002
NR-AhR : 0.004
NR-Aromatase : 0.003
NR-ER : 0.319
NR-ER-LBD : 0.288
NR-PPAR-gamma : 0.004
SR-ARE : 0.023
SR-ATAD5 : 0.001
SR-HSE : 0.536
SR-MMP : 0.048
SR-p53 : 0
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 : 6.582
t1/2 : 0.032
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