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Details of : 14-Octacosanol
Canonical Smiles : CCCCCCCCCCCCCCC(CCCCCCCCCCCCC)O
Inchi Key : JBKPMCOKLJUDQU-UHFFFAOYSA-N
IUPAC : octacosan-14-ol
Pubchem ID : 5320252
Smiles : CCCCCCCCCCCCCCC(CCCCCCCCCCCCC)O
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 410.45
Volume : 501.634
Density : 0.818
nHA : 1
nHD : 1
nRot : 25
nRing : 0
Max Ring : 0
nHet: 1
fChar : 0
nRig : 0
Flexibility : inf
Stereo Centers : 1
TPSA : 20.23
logS : -7.416
logP: 11.561
logD7.4 : 4.945
ABSORPTION
Caco-2 Permeability : -5.164
MDCK Permeability : 0.00000531775
Pgp-inhibitor : 0
Pgp-substrate : 0.029
HIA : 0.005
F20% : 0.176
F30% : 0.999
DISTRIBUTION
PPB : 0.98995
VD : 3.101
BBB Penetration : 0.005
Fu : 0.0101521
METABOLISM
CYP 1A2 inhibitor : 0.053
CYP 1A2 substrate : 0.144
CYP 2C19 inhibitor : 0.106
CYP 2C19 substrate : 0.054
CYP 2C9 inhibitor : 0.026
CYP 2C9 substrate : 0.965
CYP 2D6 inhibitor : 0.131
CYP 2D6 substrate : 0.023
CYP 3A4 inhibitor : 0.15
CYP 3A4 substrate : 0.014
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MEDICINAL CHEMISTRY
QED : 0.148
SAscore : 2.137
Fsp : 1
MCE-18 : 1
NPscore : 0.439
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 : 0.432
H-HT : 0.006
DILI : 0.057
AMES Toxicity : 0.004
Rat Oral Acute Toxicity : 0.004
FDAMDD : 0.045
Skin Sensitization : 0.977
Carcinogencity : 0.015
Eye Corrosion : 0.994
Eye Irritation : 0.923
Respiratory Toxicity : 0.262
Bioconcentration Factor : 1.205
IGC50 : 6.502
LC50FM : 4.182
LC50DM : 6.225
NR-AR : 0.028
NR-AR-LBD: 0.002
NR-AhR : 0.004
NR-Aromatase : 0.121
NR-ER : 0.359
NR-ER-LBD : 0.075
NR-PPAR-gamma : 0.302
SR-ARE : 0.348
SR-ATAD5 : 0.001
SR-HSE : 0.345
SR-MMP : 0.058
SR-p53 : 0.013
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 : 5.12
t1/2 : 0.022
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