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Details of : 2-Methyl-1-octanol
Canonical Smiles : CCCCCCC(C)CO
Inchi Key : IGVGCQGTEINVOH-UHFFFAOYSA-N
IUPAC : 2-methyloctan-1-ol
Pubchem ID : 102495
Smiles : CCCCCCC(C)CO
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 144.15
Volume : 173.011
Density : 0.833
nHA : 1
nHD : 1
nRot : 6
nRing : 0
Max Ring : 0
nHet: 1
fChar : 0
nRig : 0
Flexibility : inf
Stereo Centers : 1
TPSA : 20.23
logS : -2.629
logP: 3.361
logD7.4 : 2.92
ABSORPTION
Caco-2 Permeability : -4.199
MDCK Permeability : 0.0000200814
Pgp-inhibitor : 0
Pgp-substrate : 0.004
HIA : 0.004
F20% : 0.278
F30% : 0.652
DISTRIBUTION
PPB : 0.888014
VD : 1.108
BBB Penetration : 0.967
Fu : 0.122971
METABOLISM
CYP 1A2 inhibitor : 0.838
CYP 1A2 substrate : 0.66
CYP 2C19 inhibitor : 0.172
CYP 2C19 substrate : 0.403
CYP 2C9 inhibitor : 0.157
CYP 2C9 substrate : 0.616
CYP 2D6 inhibitor : 0.017
CYP 2D6 substrate : 0.169
CYP 3A4 inhibitor : 0.025
CYP 3A4 substrate : 0.133
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MEDICINAL CHEMISTRY
QED : 0.568
SAscore : 2.336
Fsp : 1
MCE-18 : 1
NPscore : 1.609
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.034
H-HT : 0.023
DILI : 0.046
AMES Toxicity : 0.007
Rat Oral Acute Toxicity : 0.05
FDAMDD : 0.015
Skin Sensitization : 0.777
Carcinogencity : 0.074
Eye Corrosion : 0.93
Eye Irritation : 0.982
Respiratory Toxicity : 0.141
Bioconcentration Factor : 1.246
IGC50 : 4.015
LC50FM : 3.685
LC50DM : 3.772
NR-AR : 0.017
NR-AR-LBD: 0.002
NR-AhR : 0.005
NR-Aromatase : 0.007
NR-ER : 0.157
NR-ER-LBD : 0.019
NR-PPAR-gamma : 0.003
SR-ARE : 0.02
SR-ATAD5 : 0.003
SR-HSE : 0.434
SR-MMP : 0.012
SR-p53 : 0.008
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 : 8.94
t1/2 : 0.576
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