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Details of : 1-Octacosanol
Canonical Smiles : CCCCCCCCCCCCCCCCCCCCCCCCCCCCO
Inchi Key : CNNRPFQICPFDPO-UHFFFAOYSA-N
IUPAC : octacosan-1-ol
Pubchem ID : 68406
Smiles : CCCCCCCCCCCCCCCCCCCCCCCCCCCCO
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 410.45
Volume : 501.634
Density : 0.818
nHA : 1
nHD : 1
nRot : 26
nRing : 0
Max Ring : 0
nHet: 1
fChar : 0
nRig : 0
Flexibility : inf
Stereo Centers : 0
TPSA : 20.23
logS : -7.468
logP: 11.881
logD7.4 : 4.562
ABSORPTION
Caco-2 Permeability : -5.314
MDCK Permeability : 0.00000307961
Pgp-inhibitor : 0
Pgp-substrate : 0
HIA : 0.005
F20% : 0.035
F30% : 1
DISTRIBUTION
PPB : 0.988064
VD : 4.52
BBB Penetration : 0.003
Fu : 0.00935922
METABOLISM
CYP 1A2 inhibitor : 0.045
CYP 1A2 substrate : 0.132
CYP 2C19 inhibitor : 0.107
CYP 2C19 substrate : 0.044
CYP 2C9 inhibitor : 0.021
CYP 2C9 substrate : 0.972
CYP 2D6 inhibitor : 0.085
CYP 2D6 substrate : 0.013
CYP 3A4 inhibitor : 0.132
CYP 3A4 substrate : 0.011
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MEDICINAL CHEMISTRY
QED : 0.141
SAscore : 1.491
Fsp : 1
MCE-18 : 0
NPscore : 0.259
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 : 0.544
H-HT : 0.005
DILI : 0.221
AMES Toxicity : 0.007
Rat Oral Acute Toxicity : 0.007
FDAMDD : 0.019
Skin Sensitization : 0.979
Carcinogencity : 0.018
Eye Corrosion : 0.996
Eye Irritation : 0.915
Respiratory Toxicity : 0.324
Bioconcentration Factor : 1.142
IGC50 : 6.628
LC50FM : 5.068
LC50DM : 6.134
NR-AR : 0.01
NR-AR-LBD: 0.001
NR-AhR : 0.01
NR-Aromatase : 0.124
NR-ER : 0.36
NR-ER-LBD : 0.206
NR-PPAR-gamma : 0.177
SR-ARE : 0.32
SR-ATAD5 : 0.002
SR-HSE : 0.636
SR-MMP : 0.022
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 : 4.862
t1/2 : 0.016
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