Canonical Smiles : CCCCCCCCCCCCCCCCCCCCCCCCCCO
Inchi Key : IRHTZOCLLONTOC-UHFFFAOYSA-N
IUPAC : hexacosan-1-ol
Pubchem ID : 68171
Smiles : CCCCCCCCCCCCCCCCCCCCCCCCCCO
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 382.42
Volume : 467.042
Density : 0.819
nHA : 1
nHD : 1
nRot : 24
nRing : 0
Max Ring : 0
nHet: 1
fChar : 0
nRig : 0
Flexibility : inf
Stereo Centers : 0
TPSA : 20.23
logS : -7.334
logP: 11.099
logD7.4 : 4.467
ABSORPTION
Caco-2 Permeability : -5.228
MDCK Permeability : 0.00000421742
Pgp-inhibitor : 0
Pgp-substrate : 0.001
HIA : 0.005
F20% : 0.046
F30% : 0.999
DISTRIBUTION
PPB : 0.980036
VD : 4.235
BBB Penetration : 0.005
Fu : 0.0108163
METABOLISM
CYP 1A2 inhibitor : 0.058
CYP 1A2 substrate : 0.141
CYP 2C19 inhibitor : 0.117
CYP 2C19 substrate : 0.046
CYP 2C9 inhibitor : 0.029
CYP 2C9 substrate : 0.969
CYP 2D6 inhibitor : 0.113
CYP 2D6 substrate : 0.017
CYP 3A4 inhibitor : 0.144
CYP 3A4 substrate : 0.014
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MEDICINAL CHEMISTRY
QED : 0.165
SAscore : 1.482
Fsp : 1
MCE-18 : 0
NPscore : 0.278
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 : 0.477
H-HT : 0.006
DILI : 0.194
AMES Toxicity : 0.007
Rat Oral Acute Toxicity : 0.008
FDAMDD : 0.017
Skin Sensitization : 0.976
Carcinogencity : 0.021
Eye Corrosion : 0.996
Eye Irritation : 0.916
Respiratory Toxicity : 0.381
Bioconcentration Factor : 1.286
IGC50 : 6.432
LC50FM : 5.303
LC50DM : 5.974
NR-AR : 0.012
NR-AR-LBD: 0.001
NR-AhR : 0.011
NR-Aromatase : 0.142
NR-ER : 0.362
NR-ER-LBD : 0.174
NR-PPAR-gamma : 0.204
SR-ARE : 0.336
SR-ATAD5 : 0.002
SR-HSE : 0.637
SR-MMP : 0.032
SR-p53 : 0.011
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 : 4.94
t1/2 : 0.024
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