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Details of : 2-methylhexan-1-ol
Canonical Smiles : CCCCC(C)CO
Inchi Key : LCFKURIJYIJNRU-UHFFFAOYSA-N
IUPAC : 2-methylhexan-1-ol
Pubchem ID : 43858
Smiles : CCCCC(C)CO
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 116.12
Volume : 138.419
Density : 0.839
nHA : 1
nHD : 1
nRot : 4
nRing : 0
Max Ring : 0
nHet: 1
fChar : 0
nRig : 0
Flexibility : inf
Stereo Centers : 1
TPSA : 20.23
logS : -1.6
logP: 2.331
logD7.4 : 2.249
ABSORPTION
Caco-2 Permeability : -4.145
MDCK Permeability : 0.0000254485
Pgp-inhibitor : 0
Pgp-substrate : 0.01
HIA : 0.004
F20% : 0.022
F30% : 0.04
DISTRIBUTION
PPB : 0.715488
VD : 0.976
BBB Penetration : 0.987
Fu : 0.323166
METABOLISM
CYP 1A2 inhibitor : 0.681
CYP 1A2 substrate : 0.806
CYP 2C19 inhibitor : 0.077
CYP 2C19 substrate : 0.662
CYP 2C9 inhibitor : 0.047
CYP 2C9 substrate : 0.458
CYP 2D6 inhibitor : 0.015
CYP 2D6 substrate : 0.256
CYP 3A4 inhibitor : 0.013
CYP 3A4 substrate : 0.165
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MEDICINAL CHEMISTRY
QED : 0.594
SAscore : 2.442
Fsp : 1
MCE-18 : 1
NPscore : 1.637
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.022
H-HT : 0.028
DILI : 0.06
AMES Toxicity : 0.007
Rat Oral Acute Toxicity : 0.082
FDAMDD : 0.015
Skin Sensitization : 0.512
Carcinogencity : 0.135
Eye Corrosion : 0.913
Eye Irritation : 0.987
Respiratory Toxicity : 0.056
Bioconcentration Factor : 0.808
IGC50 : 3.096
LC50FM : 3
LC50DM : 3.411
NR-AR : 0.013
NR-AR-LBD: 0.002
NR-AhR : 0.007
NR-Aromatase : 0.005
NR-ER : 0.117
NR-ER-LBD : 0.017
NR-PPAR-gamma : 0.002
SR-ARE : 0.016
SR-ATAD5 : 0.004
SR-HSE : 0.363
SR-MMP : 0.008
SR-p53 : 0.005
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 : 9.464
t1/2 : 0.709
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