Canonical Smiles : Ccccccccccc
Inchi Key : Rsjkgscjyjtigs-Uhfffaoysa-N
IUPAC : Undecane
Pubchem ID : 14257
Smiles : CCCCCCCCCCC
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 156.19
Volume : 198.812
Density : 0.786
nHA : 0
nHD : 0
nRot : 8
nRing : 0
Max Ring : 0
nHet: 0
fChar : 0
nRig : 0
Flexibility : inf
Stereo Centers : 0
TPSA : 0
logS : -6.168
logP: 6.169
logD7.4 : 4.463
ABSORPTION
Caco-2 Permeability : -4.471
MDCK Permeability : 0.0000124505
Pgp-inhibitor : 0.006
Pgp-substrate : 0.001
HIA : 0.002
F20% : 0.703
F30% : 0.995
DISTRIBUTION
PPB : 0.975653
VD : 3.205
BBB Penetration : 0.627
Fu : 0.0221269
METABOLISM
CYP 1A2 inhibitor : 0.91
CYP 1A2 substrate : 0.323
CYP 2C19 inhibitor : 0.583
CYP 2C19 substrate : 0.328
CYP 2C9 inhibitor : 0.303
CYP 2C9 substrate : 0.92
CYP 2D6 inhibitor : 0.085
CYP 2D6 substrate : 0.097
CYP 3A4 inhibitor : 0.151
CYP 3A4 substrate : 0.083
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MEDICINAL CHEMISTRY
QED : 0.453
SAscore : 1.195
Fsp : 1
MCE-18 : 0
NPscore : 0.222
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 : 0.123
H-HT : 0.012
DILI : 0.135
AMES Toxicity : 0.008
Rat Oral Acute Toxicity : 0.054
FDAMDD : 0.026
Skin Sensitization : 0.918
Carcinogencity : 0.053
Eye Corrosion : 0.993
Eye Irritation : 0.968
Respiratory Toxicity : 0.585
Bioconcentration Factor : 2.876
IGC50 : 5.106
LC50FM : 5.562
LC50DM : 4.848
NR-AR : 0.048
NR-AR-LBD: 0.002
NR-AhR : 0.005
NR-Aromatase : 0.015
NR-ER : 0.316
NR-ER-LBD : 0.034
NR-PPAR-gamma : 0.028
SR-ARE : 0.039
SR-ATAD5 : 0.005
SR-HSE : 0.113
SR-MMP : 0.019
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 : 5.168
t1/2 : 0.179
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