Canonical Smiles : Cccccccccccccccccccccccccccc
Inchi Key : Zyurhzpymflwsh-Uhfffaoysa-N
IUPAC : Octacosane
Pubchem ID : 12408
Smiles : CCCCCCCCCCCCCCCCCCCCCCCCCCCC
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 394.45
Volume : 492.844
Density : 0.8
nHA : 0
nHD : 0
nRot : 25
nRing : 0
Max Ring : 0
nHet: 0
fChar : 0
nRig : 0
Flexibility : inf
Stereo Centers : 0
TPSA : 0
logS : -7.971
logP: 13.181
logD7.4 : 5.188
ABSORPTION
Caco-2 Permeability : -5.341
MDCK Permeability : 0.00000297134
Pgp-inhibitor : 0
Pgp-substrate : 0
HIA : 0.003
F20% : 0.07
F30% : 1
DISTRIBUTION
PPB : 1.00871
VD : 5.296
BBB Penetration : 0.003
Fu : 0.0076116
METABOLISM
CYP 1A2 inhibitor : 0.036
CYP 1A2 substrate : 0.128
CYP 2C19 inhibitor : 0.11
CYP 2C19 substrate : 0.053
CYP 2C9 inhibitor : 0.017
CYP 2C9 substrate : 0.976
CYP 2D6 inhibitor : 0.047
CYP 2D6 substrate : 0.015
CYP 3A4 inhibitor : 0.131
CYP 3A4 substrate : 0.012
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MEDICINAL CHEMISTRY
QED : 0.135
SAscore : 1.08
Fsp : 1
MCE-18 : 0
NPscore : 0.087
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 : 0.482
H-HT : 0.004
DILI : 0.465
AMES Toxicity : 0.009
Rat Oral Acute Toxicity : 0.013
FDAMDD : 0.047
Skin Sensitization : 0.979
Carcinogencity : 0.015
Eye Corrosion : 0.997
Eye Irritation : 0.925
Respiratory Toxicity : 0.196
Bioconcentration Factor : 1.105
IGC50 : 6.809
LC50FM : 5.403
LC50DM : 6.42
NR-AR : 0.018
NR-AR-LBD: 0.002
NR-AhR : 0.008
NR-Aromatase : 0.073
NR-ER : 0.353
NR-ER-LBD : 0.207
NR-PPAR-gamma : 0.054
SR-ARE : 0.253
SR-ATAD5 : 0.003
SR-HSE : 0.258
SR-MMP : 0.008
SR-p53 : 0.003
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 : 4.283
t1/2 : 0.007
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