Canonical Smiles : CCCCCCCCCCCCCCCCCCCCCCCCCC
Inchi Key : HMSWAIKSFDFLKN-UHFFFAOYSA-N
IUPAC : hexacosane
Pubchem ID : 12407
Smiles : CCCCCCCCCCCCCCCCCCCCCCCCCC
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 366.42
Volume : 458.252
Density : 0.8
nHA : 0
nHD : 0
nRot : 23
nRing : 0
Max Ring : 0
nHet: 0
fChar : 0
nRig : 0
Flexibility : inf
Stereo Centers : 0
TPSA : 0
logS : -7.837
logP: 12.394
logD7.4 : 5.097
ABSORPTION
Caco-2 Permeability : -5.248
MDCK Permeability : 0.00000380211
Pgp-inhibitor : 0
Pgp-substrate : 0
HIA : 0.003
F20% : 0.092
F30% : 1
DISTRIBUTION
PPB : 0.999829
VD : 5.028
BBB Penetration : 0.006
Fu : 0.00887346
METABOLISM
CYP 1A2 inhibitor : 0.046
CYP 1A2 substrate : 0.137
CYP 2C19 inhibitor : 0.124
CYP 2C19 substrate : 0.055
CYP 2C9 inhibitor : 0.023
CYP 2C9 substrate : 0.972
CYP 2D6 inhibitor : 0.073
CYP 2D6 substrate : 0.02
CYP 3A4 inhibitor : 0.144
CYP 3A4 substrate : 0.015
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MEDICINAL CHEMISTRY
QED : 0.158
SAscore : 1.068
Fsp : 1
MCE-18 : 0
NPscore : 0.094
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 : 0.458
H-HT : 0.004
DILI : 0.44
AMES Toxicity : 0.008
Rat Oral Acute Toxicity : 0.015
FDAMDD : 0.043
Skin Sensitization : 0.975
Carcinogencity : 0.017
Eye Corrosion : 0.997
Eye Irritation : 0.926
Respiratory Toxicity : 0.241
Bioconcentration Factor : 1.25
IGC50 : 6.614
LC50FM : 5.621
LC50DM : 6.376
NR-AR : 0.022
NR-AR-LBD: 0.002
NR-AhR : 0.009
NR-Aromatase : 0.078
NR-ER : 0.355
NR-ER-LBD : 0.186
NR-PPAR-gamma : 0.058
SR-ARE : 0.255
SR-ATAD5 : 0.004
SR-HSE : 0.248
SR-MMP : 0.012
SR-p53 : 0.004
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 : 4.348
t1/2 : 0.01
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