Canonical Smiles : Cccccccccccc
Inchi Key : Snrubqqjibeymu-Uhfffaoysa-N
IUPAC : Dodecane
Pubchem ID : 8182
Smiles : CCCCCCCCCCCC
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 170.2
Volume : 216.108
Density : 0.788
nHA : 0
nHD : 0
nRot : 9
nRing : 0
Max Ring : 0
nHet: 0
fChar : 0
nRig : 0
Flexibility : inf
Stereo Centers : 0
TPSA : 0
logS : -6.515
logP: 6.66
logD7.4 : 4.493
ABSORPTION
Caco-2 Permeability : -4.538
MDCK Permeability : 0.0000116684
Pgp-inhibitor : 0.005
Pgp-substrate : 0.001
HIA : 0.002
F20% : 0.626
F30% : 0.996
DISTRIBUTION
PPB : 0.976749
VD : 3.317
BBB Penetration : 0.429
Fu : 0.0196535
METABOLISM
CYP 1A2 inhibitor : 0.842
CYP 1A2 substrate : 0.238
CYP 2C19 inhibitor : 0.553
CYP 2C19 substrate : 0.248
CYP 2C9 inhibitor : 0.25
CYP 2C9 substrate : 0.928
CYP 2D6 inhibitor : 0.11
CYP 2D6 substrate : 0.088
CYP 3A4 inhibitor : 0.179
CYP 3A4 substrate : 0.074
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MEDICINAL CHEMISTRY
QED : 0.43
SAscore : 1.168
Fsp : 1
MCE-18 : 0
NPscore : 0.204
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 : 0.145
H-HT : 0.011
DILI : 0.155
AMES Toxicity : 0.007
Rat Oral Acute Toxicity : 0.05
FDAMDD : 0.027
Skin Sensitization : 0.928
Carcinogencity : 0.049
Eye Corrosion : 0.994
Eye Irritation : 0.963
Respiratory Toxicity : 0.575
Bioconcentration Factor : 2.804
IGC50 : 5.214
LC50FM : 5.752
LC50DM : 5.035
NR-AR : 0.057
NR-AR-LBD: 0.002
NR-AhR : 0.005
NR-Aromatase : 0.019
NR-ER : 0.334
NR-ER-LBD : 0.041
NR-PPAR-gamma : 0.042
SR-ARE : 0.045
SR-ATAD5 : 0.006
SR-HSE : 0.127
SR-MMP : 0.023
SR-p53 : 0.008
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 : 4.966
t1/2 : 0.145
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