Canonical Smiles : CCCCCCCCCCCCCCCCCCCCC
Inchi Key : FNAZRRHPUDJQCJ-UHFFFAOYSA-N
IUPAC : henicosane
Pubchem ID : 12403
Smiles : CCCCCCCCCCCCCCCCCCCCC
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 296.34
Volume : 371.772
Density : 0.797
nHA : 0
nHD : 0
nRot : 18
nRing : 0
Max Ring : 0
nHet: 0
fChar : 0
nRig : 0
Flexibility : inf
Stereo Centers : 0
TPSA : 0
logS : -7.476
logP: 10.427
logD7.4 : 4.868
ABSORPTION
Caco-2 Permeability : -5.047
MDCK Permeability : 0.000005788
Pgp-inhibitor : 0
Pgp-substrate : 0
HIA : 0.002
F20% : 0.18
F30% : 1
DISTRIBUTION
PPB : 0.983792
VD : 4.419
BBB Penetration : 0.029
Fu : 0.0124565
METABOLISM
CYP 1A2 inhibitor : 0.095
CYP 1A2 substrate : 0.161
CYP 2C19 inhibitor : 0.228
CYP 2C19 substrate : 0.061
CYP 2C9 inhibitor : 0.051
CYP 2C9 substrate : 0.961
CYP 2D6 inhibitor : 0.208
CYP 2D6 substrate : 0.035
CYP 3A4 inhibitor : 0.173
CYP 3A4 substrate : 0.027
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MEDICINAL CHEMISTRY
QED : 0.223
SAscore : 1.06
Fsp : 1
MCE-18 : 0
NPscore : 0.116
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 1
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.327
H-HT : 0.006
DILI : 0.355
AMES Toxicity : 0.008
Rat Oral Acute Toxicity : 0.024
FDAMDD : 0.036
Skin Sensitization : 0.965
Carcinogencity : 0.025
Eye Corrosion : 0.996
Eye Irritation : 0.931
Respiratory Toxicity : 0.381
Bioconcentration Factor : 1.609
IGC50 : 6.127
LC50FM : 6.126
LC50DM : 6.063
NR-AR : 0.037
NR-AR-LBD: 0.002
NR-AhR : 0.009
NR-Aromatase : 0.08
NR-ER : 0.359
NR-ER-LBD : 0.132
NR-PPAR-gamma : 0.066
SR-ARE : 0.193
SR-ATAD5 : 0.006
SR-HSE : 0.219
SR-MMP : 0.028
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 : 4.482
t1/2 : 0.027
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