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Details of : Ethylhexanol
Canonical Smiles : Ccccc(Cc)Co
Inchi Key : Yiwukeyirirtpp-Uhfffaoysa-N
IUPAC : 2-Ethylhexan-1-Ol
Pubchem ID : 7720
Smiles : CCCCC(CC)CO
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 130.14
Volume : 155.715
Density : 0.836
nHA : 1
nHD : 1
nRot : 5
nRing : 0
Max Ring : 0
nHet: 1
fChar : 0
nRig : 0
Flexibility : inf
Stereo Centers : 1
TPSA : 20.23
logS : -1.954
logP: 2.903
logD7.4 : 2.687
ABSORPTION
Caco-2 Permeability : -4.159
MDCK Permeability : 0.0000216744
Pgp-inhibitor : 0
Pgp-substrate : 0.013
HIA : 0.003
F20% : 0.01
F30% : 0.028
DISTRIBUTION
PPB : 0.742676
VD : 0.951
BBB Penetration : 0.98
Fu : 0.263095
METABOLISM
CYP 1A2 inhibitor : 0.717
CYP 1A2 substrate : 0.878
CYP 2C19 inhibitor : 0.076
CYP 2C19 substrate : 0.655
CYP 2C9 inhibitor : 0.099
CYP 2C9 substrate : 0.295
CYP 2D6 inhibitor : 0.17
CYP 2D6 substrate : 0.265
CYP 3A4 inhibitor : 0.046
CYP 3A4 substrate : 0.186
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MEDICINAL CHEMISTRY
QED : 0.605
SAscore : 2.557
Fsp : 1
MCE-18 : 1
NPscore : 1.498
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 : 0.037
H-HT : 0.031
DILI : 0.033
AMES Toxicity : 0.007
Rat Oral Acute Toxicity : 0.037
FDAMDD : 0.032
Skin Sensitization : 0.467
Carcinogencity : 0.071
Eye Corrosion : 0.949
Eye Irritation : 0.99
Respiratory Toxicity : 0.403
Bioconcentration Factor : 1.347
IGC50 : 3.597
LC50FM : 3.33
LC50DM : 3.957
NR-AR : 0.014
NR-AR-LBD: 0.002
NR-AhR : 0.006
NR-Aromatase : 0.005
NR-ER : 0.126
NR-ER-LBD : 0.018
NR-PPAR-gamma : 0.003
SR-ARE : 0.016
SR-ATAD5 : 0.003
SR-HSE : 0.131
SR-MMP : 0.012
SR-p53 : 0.003
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 : 8.889
t1/2 : 0.698
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