Canonical Smiles : CCCCCCCCCC
Inchi Key : DIOQZVSQGTUSAI-UHFFFAOYSA-N
IUPAC : decane
Pubchem ID : 15600
Smiles : CCCCCCCCCC
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 142.17
Volume : 181.516
Density : 0.783
nHA : 0
nHD : 0
nRot : 7
nRing : 0
Max Ring : 0
nHet: 0
fChar : 0
nRig : 0
Flexibility : inf
Stereo Centers : 0
TPSA : 0
logS : -5.72
logP: 5.668
logD7.4 : 4.411
ABSORPTION
Caco-2 Permeability : -4.402
MDCK Permeability : 0.0000133185
Pgp-inhibitor : 0.004
Pgp-substrate : 0.002
HIA : 0.002
F20% : 0.781
F30% : 0.993
DISTRIBUTION
PPB : 0.971401
VD : 3.073
BBB Penetration : 0.808
Fu : 0.0274242
METABOLISM
CYP 1A2 inhibitor : 0.945
CYP 1A2 substrate : 0.43
CYP 2C19 inhibitor : 0.591
CYP 2C19 substrate : 0.445
CYP 2C9 inhibitor : 0.343
CYP 2C9 substrate : 0.911
CYP 2D6 inhibitor : 0.068
CYP 2D6 substrate : 0.108
CYP 3A4 inhibitor : 0.113
CYP 3A4 substrate : 0.094
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MEDICINAL CHEMISTRY
QED : 0.468
SAscore : 1.226
Fsp : 1
MCE-18 : 0
NPscore : 0.244
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 : 0.1
H-HT : 0.013
DILI : 0.119
AMES Toxicity : 0.008
Rat Oral Acute Toxicity : 0.06
FDAMDD : 0.025
Skin Sensitization : 0.891
Carcinogencity : 0.058
Eye Corrosion : 0.993
Eye Irritation : 0.973
Respiratory Toxicity : 0.588
Bioconcentration Factor : 2.838
IGC50 : 4.985
LC50FM : 5.295
LC50DM : 4.659
NR-AR : 0.04
NR-AR-LBD: 0.002
NR-AhR : 0.005
NR-Aromatase : 0.012
NR-ER : 0.298
NR-ER-LBD : 0.028
NR-PPAR-gamma : 0.019
SR-ARE : 0.033
SR-ATAD5 : 0.005
SR-HSE : 0.097
SR-MMP : 0.016
SR-p53 : 0.007
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 : 5.461
t1/2 : 0.221
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