Canonical Smiles : CCCCCCCCCCCCC
Inchi Key : IIYFAKIEWZDVMP-UHFFFAOYSA-N
IUPAC : tridecane
Pubchem ID : 12388
Smiles : CCCCCCCCCCCCC
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 184.22
Volume : 233.404
Density : 0.789
nHA : 0
nHD : 0
nRot : 10
nRing : 0
Max Ring : 0
nHet: 0
fChar : 0
nRig : 0
Flexibility : inf
Stereo Centers : 0
TPSA : 0
logS : -6.763
logP: 7.116
logD7.4 : 4.516
ABSORPTION
Caco-2 Permeability : -4.607
MDCK Permeability : 0.0000108927
Pgp-inhibitor : 0.004
Pgp-substrate : 0.001
HIA : 0.002
F20% : 0.553
F30% : 0.997
DISTRIBUTION
PPB : 0.978728
VD : 3.46
BBB Penetration : 0.296
Fu : 0.0181617
METABOLISM
CYP 1A2 inhibitor : 0.711
CYP 1A2 substrate : 0.213
CYP 2C19 inhibitor : 0.521
CYP 2C19 substrate : 0.183
CYP 2C9 inhibitor : 0.197
CYP 2C9 substrate : 0.934
CYP 2D6 inhibitor : 0.14
CYP 2D6 substrate : 0.08
CYP 3A4 inhibitor : 0.194
CYP 3A4 substrate : 0.066
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MEDICINAL CHEMISTRY
QED : 0.403
SAscore : 1.144
Fsp : 1
MCE-18 : 0
NPscore : 0.188
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 : 0.169
H-HT : 0.01
DILI : 0.177
AMES Toxicity : 0.007
Rat Oral Acute Toxicity : 0.045
FDAMDD : 0.027
Skin Sensitization : 0.936
Carcinogencity : 0.045
Eye Corrosion : 0.994
Eye Irritation : 0.957
Respiratory Toxicity : 0.562
Bioconcentration Factor : 2.638
IGC50 : 5.323
LC50FM : 5.9
LC50DM : 5.197
NR-AR : 0.065
NR-AR-LBD: 0.002
NR-AhR : 0.006
NR-Aromatase : 0.021
NR-ER : 0.345
NR-ER-LBD : 0.049
NR-PPAR-gamma : 0.061
SR-ARE : 0.052
SR-ATAD5 : 0.006
SR-HSE : 0.14
SR-MMP : 0.026
SR-p53 : 0.009
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 : 4.807
t1/2 : 0.118
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