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Details of : Hexadecan-1-Ol
Canonical Smiles : CCCCCCCCCCCCCCCCO
Inchi Key : BXWNKGSJHAJOGX-UHFFFAOYSA-N
IUPAC : hexadecan-1-ol
Pubchem ID : 2682
Smiles : CCCCCCCCCCCCCCCCO
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 242.26
Volume : 294.082
Density : 0.824
nHA : 1
nHD : 1
nRot : 14
nRing : 0
Max Ring : 0
nHet: 1
fChar : 0
nRig : 0
Flexibility : inf
Stereo Centers : 0
TPSA : 20.23
logS : -6.475
logP: 6.773
logD7.4 : 3.956
ABSORPTION
Caco-2 Permeability : -4.728
MDCK Permeability : 0.0000155394
Pgp-inhibitor : 0.001
Pgp-substrate : 0.002
HIA : 0.004
F20% : 0.156
F30% : 0.992
DISTRIBUTION
PPB : 0.974053
VD : 2.697
BBB Penetration : 0.129
Fu : 0.0164339
METABOLISM
CYP 1A2 inhibitor : 0.416
CYP 1A2 substrate : 0.195
CYP 2C19 inhibitor : 0.365
CYP 2C19 substrate : 0.056
CYP 2C9 inhibitor : 0.132
CYP 2C9 substrate : 0.939
CYP 2D6 inhibitor : 0.025
CYP 2D6 substrate : 0.049
CYP 3A4 inhibitor : 0.166
CYP 3A4 substrate : 0.043
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MEDICINAL CHEMISTRY
QED : 0.401
SAscore : 1.536
Fsp : 1
MCE-18 : 0
NPscore : 0.442
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 : 0.227
H-HT : 0.012
DILI : 0.054
AMES Toxicity : 0.006
Rat Oral Acute Toxicity : 0.021
FDAMDD : 0.013
Skin Sensitization : 0.953
Carcinogencity : 0.043
Eye Corrosion : 0.993
Eye Irritation : 0.934
Respiratory Toxicity : 0.51
Bioconcentration Factor : 2.311
IGC50 : 5.451
LC50FM : 5.946
LC50DM : 4.635
NR-AR : 0.027
NR-AR-LBD: 0.002
NR-AhR : 0.008
NR-Aromatase : 0.126
NR-ER : 0.353
NR-ER-LBD : 0.036
NR-PPAR-gamma : 0.264
SR-ARE : 0.161
SR-ATAD5 : 0.005
SR-HSE : 0.604
SR-MMP : 0.111
SR-p53 : 0.038
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 : 5.716
t1/2 : 0.147
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