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Details of : Tetracosan-1-Ol
Canonical Smiles : Cccccccccccccccccccccccco
Inchi Key : Tywmizzbovgfov-Uhfffaoysa-N
IUPAC : Tetracosan-1-Ol
Pubchem ID : 10472
Smiles : CCCCCCCCCCCCCCCCCCCCCCCCO
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 354.39
Volume : 432.45
Density : 0.819
nHA : 1
nHD : 1
nRot : 22
nRing : 0
Max Ring : 0
nHet: 1
fChar : 0
nRig : 0
Flexibility : inf
Stereo Centers : 0
TPSA : 20.23
logS : -7.2
logP: 10.31
logD7.4 : 4.371
ABSORPTION
Caco-2 Permeability : -5.166
MDCK Permeability : 0.00000584367
Pgp-inhibitor : 0
Pgp-substrate : 0.001
HIA : 0.004
F20% : 0.06
F30% : 0.999
DISTRIBUTION
PPB : 0.976886
VD : 3.94
BBB Penetration : 0.01
Fu : 0.0120427
METABOLISM
CYP 1A2 inhibitor : 0.076
CYP 1A2 substrate : 0.151
CYP 2C19 inhibitor : 0.15
CYP 2C19 substrate : 0.047
CYP 2C9 inhibitor : 0.039
CYP 2C9 substrate : 0.964
CYP 2D6 inhibitor : 0.12
CYP 2D6 substrate : 0.021
CYP 3A4 inhibitor : 0.152
CYP 3A4 substrate : 0.018
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MEDICINAL CHEMISTRY
QED : 0.193
SAscore : 1.478
Fsp : 1
MCE-18 : 0
NPscore : 0.3
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 : 0.409
H-HT : 0.007
DILI : 0.161
AMES Toxicity : 0.007
Rat Oral Acute Toxicity : 0.01
FDAMDD : 0.016
Skin Sensitization : 0.973
Carcinogencity : 0.024
Eye Corrosion : 0.995
Eye Irritation : 0.917
Respiratory Toxicity : 0.43
Bioconcentration Factor : 1.429
IGC50 : 6.237
LC50FM : 5.522
LC50DM : 5.784
NR-AR : 0.014
NR-AR-LBD: 0.002
NR-AhR : 0.011
NR-Aromatase : 0.157
NR-ER : 0.363
NR-ER-LBD : 0.146
NR-PPAR-gamma : 0.255
SR-ARE : 0.332
SR-ATAD5 : 0.003
SR-HSE : 0.634
SR-MMP : 0.047
SR-p53 : 0.015
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 : 5.003
t1/2 : 0.035
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