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Details of : 6-Methyl-5-Hepten-2-Ol
Canonical Smiles : Cc(Ccc=C(C)C)O
Inchi Key : Oheffkyykjvvox-Uhfffaoysa-N
IUPAC : 6-Methylhept-5-En-2-Ol
Pubchem ID : 20745
Smiles : CC(C)=CCCC(C)O
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 128.12
Volume : 153.078
Density : 0.837
nHA : 1
nHD : 1
nRot : 3
nRing : 0
Max Ring : 0
nHet: 1
fChar : 0
nRig : 1
Flexibility : 3
Stereo Centers : 1
TPSA : 20.23
logS : -1.671
logP: 2.479
logD7.4 : 1.633
ABSORPTION
Caco-2 Permeability : -4.289
MDCK Permeability : 0.0000218207
Pgp-inhibitor : 0.001
Pgp-substrate : 0.051
HIA : 0.007
F20% : 0.416
F30% : 0.095
DISTRIBUTION
PPB : 0.784468
VD : 1.236
BBB Penetration : 0.949
Fu : 0.229789
METABOLISM
CYP 1A2 inhibitor : 0.516
CYP 1A2 substrate : 0.605
CYP 2C19 inhibitor : 0.098
CYP 2C19 substrate : 0.844
CYP 2C9 inhibitor : 0.026
CYP 2C9 substrate : 0.864
CYP 2D6 inhibitor : 0.012
CYP 2D6 substrate : 0.305
CYP 3A4 inhibitor : 0.012
CYP 3A4 substrate : 0.226
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MEDICINAL CHEMISTRY
QED : 0.577
SAscore : 2.934
Fsp : 0.75
MCE-18 : 2
NPscore : 2.541
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 : 0.014
H-HT : 0.59
DILI : 0.028
AMES Toxicity : 0.008
Rat Oral Acute Toxicity : 0.015
FDAMDD : 0.02
Skin Sensitization : 0.345
Carcinogencity : 0.291
Eye Corrosion : 0.44
Eye Irritation : 0.989
Respiratory Toxicity : 0.028
Bioconcentration Factor : 0.772
IGC50 : 1.748
LC50FM : 2.836
LC50DM : 4.146
NR-AR : 0.007
NR-AR-LBD: 0.003
NR-AhR : 0.007
NR-Aromatase : 0.003
NR-ER : 0.234
NR-ER-LBD : 0.076
NR-PPAR-gamma : 0.004
SR-ARE : 0.019
SR-ATAD5 : 0.004
SR-HSE : 0.083
SR-MMP : 0.024
SR-p53 : 0.004
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 : 12.372
t1/2 : 0.7
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