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Details of : Docosan-1-Ol
Canonical Smiles : CCCCCCCCCCCCCCCCCCCCCCO
Inchi Key : NOPFSRXAKWQILS-UHFFFAOYSA-N
IUPAC : docosan-1-ol
Pubchem ID : 12620
Smiles : CCCCCCCCCCCCCCCCCCCCCCO
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 326.35
Volume : 397.858
Density : 0.82
nHA : 1
nHD : 1
nRot : 20
nRing : 0
Max Ring : 0
nHet: 1
fChar : 0
nRig : 0
Flexibility : inf
Stereo Centers : 0
TPSA : 20.23
logS : -7.056
logP: 9.466
logD7.4 : 4.272
ABSORPTION
Caco-2 Permeability : -5.055
MDCK Permeability : 0.00000783328
Pgp-inhibitor : 0
Pgp-substrate : 0.001
HIA : 0.004
F20% : 0.077
F30% : 0.998
DISTRIBUTION
PPB : 0.976912
VD : 3.657
BBB Penetration : 0.017
Fu : 0.0133851
METABOLISM
CYP 1A2 inhibitor : 0.103
CYP 1A2 substrate : 0.161
CYP 2C19 inhibitor : 0.196
CYP 2C19 substrate : 0.049
CYP 2C9 inhibitor : 0.054
CYP 2C9 substrate : 0.959
CYP 2D6 inhibitor : 0.089
CYP 2D6 substrate : 0.026
CYP 3A4 inhibitor : 0.16
CYP 3A4 substrate : 0.022
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MEDICINAL CHEMISTRY
QED : 0.226
SAscore : 1.481
Fsp : 1
MCE-18 : 0
NPscore : 0.326
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 : 0.349
H-HT : 0.008
DILI : 0.129
AMES Toxicity : 0.006
Rat Oral Acute Toxicity : 0.011
FDAMDD : 0.015
Skin Sensitization : 0.969
Carcinogencity : 0.027
Eye Corrosion : 0.995
Eye Irritation : 0.919
Respiratory Toxicity : 0.461
Bioconcentration Factor : 1.573
IGC50 : 6.042
LC50FM : 5.736
LC50DM : 5.59
NR-AR : 0.017
NR-AR-LBD: 0.002
NR-AhR : 0.011
NR-Aromatase : 0.166
NR-ER : 0.364
NR-ER-LBD : 0.121
NR-PPAR-gamma : 0.311
SR-ARE : 0.314
SR-ATAD5 : 0.003
SR-HSE : 0.63
SR-MMP : 0.067
SR-p53 : 0.021
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 : 5.114
t1/2 : 0.051
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