Canonical Smiles : Ccc(C)Cccc(C)Cccc(C)C
Inchi Key : Yfhfhlsmisyuaq-Uhfffaoysa-N
IUPAC : 2,6,10-Trimethyldodecane
Pubchem ID : 19773
Smiles : CCC(C)CCCC(C)CCCC(C)C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 212.25
Volume : 267.996
Density : 0.792
nHA : 0
nHD : 0
nRot : 9
nRing : 0
Max Ring : 0
nHet: 0
fChar : 0
nRig : 0
Flexibility : inf
Stereo Centers : 2
TPSA : 0
logS : -6.799
logP: 7.095
logD7.4 : 6.037
ABSORPTION
Caco-2 Permeability : -4.424
MDCK Permeability : 0.00000923693
Pgp-inhibitor : 0.025
Pgp-substrate : 0.001
HIA : 0.002
F20% : 0.311
F30% : 0.89
DISTRIBUTION
PPB : 0.977563
VD : 2.667
BBB Penetration : 0.453
Fu : 0.0214323
METABOLISM
CYP 1A2 inhibitor : 0.583
CYP 1A2 substrate : 0.215
CYP 2C19 inhibitor : 0.447
CYP 2C19 substrate : 0.754
CYP 2C9 inhibitor : 0.539
CYP 2C9 substrate : 0.907
CYP 2D6 inhibitor : 0.087
CYP 2D6 substrate : 0.039
CYP 3A4 inhibitor : 0.148
CYP 3A4 substrate : 0.148
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MEDICINAL CHEMISTRY
QED : 0.462
SAscore : 2.854
Fsp : 1
MCE-18 : 3
NPscore : 0.825
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 : 0.028
H-HT : 0.019
DILI : 0.124
AMES Toxicity : 0.005
Rat Oral Acute Toxicity : 0.024
FDAMDD : 0.022
Skin Sensitization : 0.882
Carcinogencity : 0.045
Eye Corrosion : 0.991
Eye Irritation : 0.968
Respiratory Toxicity : 0.242
Bioconcentration Factor : 3.002
IGC50 : 4.997
LC50FM : 5.351
LC50DM : 5.45
NR-AR : 0.009
NR-AR-LBD: 0.002
NR-AhR : 0.004
NR-Aromatase : 0.004
NR-ER : 0.293
NR-ER-LBD : 0.285
NR-PPAR-gamma : 0.004
SR-ARE : 0.015
SR-ATAD5 : 0.001
SR-HSE : 0.367
SR-MMP : 0.032
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 : 7.198
t1/2 : 0.067
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