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Details of : Octadecan-1-Ol
Canonical Smiles : CCCCCCCCCCCCCCCCCCO
Inchi Key : GLDOVTGHNKAZLK-UHFFFAOYSA-N
IUPAC : octadecan-1-ol
Pubchem ID : 8221
Smiles : CCCCCCCCCCCCCCCCCCO
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 270.29
Volume : 328.674
Density : 0.822
nHA : 1
nHD : 1
nRot : 16
nRing : 0
Max Ring : 0
nHet: 1
fChar : 0
nRig : 0
Flexibility : inf
Stereo Centers : 0
TPSA : 20.23
logS : -6.743
logP: 7.701
logD7.4 : 4.064
ABSORPTION
Caco-2 Permeability : -4.828
MDCK Permeability : 0.0000128499
Pgp-inhibitor : 0
Pgp-substrate : 0.002
HIA : 0.004
F20% : 0.124
F30% : 0.995
DISTRIBUTION
PPB : 0.975406
VD : 3.031
BBB Penetration : 0.059
Fu : 0.0153359
METABOLISM
CYP 1A2 inhibitor : 0.234
CYP 1A2 substrate : 0.183
CYP 2C19 inhibitor : 0.304
CYP 2C19 substrate : 0.053
CYP 2C9 inhibitor : 0.098
CYP 2C9 substrate : 0.947
CYP 2D6 inhibitor : 0.039
CYP 2D6 substrate : 0.04
CYP 3A4 inhibitor : 0.169
CYP 3A4 substrate : 0.034
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MEDICINAL CHEMISTRY
QED : 0.329
SAscore : 1.508
Fsp : 1
MCE-18 : 0
NPscore : 0.395
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 : 0.27
H-HT : 0.01
DILI : 0.07
AMES Toxicity : 0.006
Rat Oral Acute Toxicity : 0.017
FDAMDD : 0.014
Skin Sensitization : 0.959
Carcinogencity : 0.037
Eye Corrosion : 0.994
Eye Irritation : 0.926
Respiratory Toxicity : 0.496
Bioconcentration Factor : 1.995
IGC50 : 5.652
LC50FM : 6.066
LC50DM : 5.035
NR-AR : 0.024
NR-AR-LBD: 0.002
NR-AhR : 0.009
NR-Aromatase : 0.165
NR-ER : 0.362
NR-ER-LBD : 0.055
NR-PPAR-gamma : 0.333
SR-ARE : 0.221
SR-ATAD5 : 0.004
SR-HSE : 0.617
SR-MMP : 0.118
SR-p53 : 0.032
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 : 5.427
t1/2 : 0.103
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