Canonical Smiles : CCCCCCCCCCCCCC
Inchi Key : BGHCVCJVXZWKCC-UHFFFAOYSA-N
IUPAC : tetradecane
Pubchem ID : 12389
Smiles : CCCCCCCCCCCCCC
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 198.23
Volume : 250.7
Density : 0.791
nHA : 0
nHD : 0
nRot : 11
nRing : 0
Max Ring : 0
nHet: 0
fChar : 0
nRig : 0
Flexibility : inf
Stereo Centers : 0
TPSA : 0
logS : -6.923
logP: 7.565
logD7.4 : 4.548
ABSORPTION
Caco-2 Permeability : -4.668
MDCK Permeability : 0.000010207
Pgp-inhibitor : 0.002
Pgp-substrate : 0.001
HIA : 0.002
F20% : 0.474
F30% : 0.998
DISTRIBUTION
PPB : 0.980708
VD : 3.591
BBB Penetration : 0.208
Fu : 0.0171771
METABOLISM
CYP 1A2 inhibitor : 0.56
CYP 1A2 substrate : 0.206
CYP 2C19 inhibitor : 0.48
CYP 2C19 substrate : 0.132
CYP 2C9 inhibitor : 0.152
CYP 2C9 substrate : 0.939
CYP 2D6 inhibitor : 0.177
CYP 2D6 substrate : 0.072
CYP 3A4 inhibitor : 0.197
CYP 3A4 substrate : 0.059
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MEDICINAL CHEMISTRY
QED : 0.373
SAscore : 1.125
Fsp : 1
MCE-18 : 0
NPscore : 0.175
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 : 0.194
H-HT : 0.009
DILI : 0.203
AMES Toxicity : 0.007
Rat Oral Acute Toxicity : 0.041
FDAMDD : 0.028
Skin Sensitization : 0.943
Carcinogencity : 0.042
Eye Corrosion : 0.994
Eye Irritation : 0.95
Respiratory Toxicity : 0.549
Bioconcentration Factor : 2.454
IGC50 : 5.431
LC50FM : 6.023
LC50DM : 5.34
NR-AR : 0.066
NR-AR-LBD: 0.002
NR-AhR : 0.006
NR-Aromatase : 0.024
NR-ER : 0.35
NR-ER-LBD : 0.06
NR-PPAR-gamma : 0.076
SR-ARE : 0.061
SR-ATAD5 : 0.007
SR-HSE : 0.151
SR-MMP : 0.03
SR-p53 : 0.01
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 : 4.711
t1/2 : 0.098
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