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Details of : 2-Ethyl-1-decanol
Canonical Smiles : CCCCCCCCC(CC)CO
Inchi Key : LTHQZRHTXDZWGX-UHFFFAOYSA-N
IUPAC : 2-ethyldecan-1-ol
Pubchem ID : 545566
Smiles : CCCCCCCCC(CC)CO
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 186.2
Volume : 224.899
Density : 0.828
nHA : 1
nHD : 1
nRot : 9
nRing : 0
Max Ring : 0
nHet: 1
fChar : 0
nRig : 0
Flexibility : inf
Stereo Centers : 1
TPSA : 20.23
logS : -4.098
logP: 4.603
logD7.4 : 3.822
ABSORPTION
Caco-2 Permeability : -4.306
MDCK Permeability : 0.0000164509
Pgp-inhibitor : 0.001
Pgp-substrate : 0.002
HIA : 0.003
F20% : 0.106
F30% : 0.937
DISTRIBUTION
PPB : 0.954449
VD : 1.565
BBB Penetration : 0.617
Fu : 0.0316841
METABOLISM
CYP 1A2 inhibitor : 0.879
CYP 1A2 substrate : 0.59
CYP 2C19 inhibitor : 0.318
CYP 2C19 substrate : 0.204
CYP 2C9 inhibitor : 0.324
CYP 2C9 substrate : 0.564
CYP 2D6 inhibitor : 0.191
CYP 2D6 substrate : 0.142
CYP 3A4 inhibitor : 0.22
CYP 3A4 substrate : 0.115
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MEDICINAL CHEMISTRY
QED : 0.544
SAscore : 2.412
Fsp : 1
MCE-18 : 1
NPscore : 1.268
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 1
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.082
H-HT : 0.021
DILI : 0.027
AMES Toxicity : 0.007
Rat Oral Acute Toxicity : 0.022
FDAMDD : 0.028
Skin Sensitization : 0.869
Carcinogencity : 0.046
Eye Corrosion : 0.964
Eye Irritation : 0.981
Respiratory Toxicity : 0.567
Bioconcentration Factor : 2.545
IGC50 : 4.887
LC50FM : 4.766
LC50DM : 4.456
NR-AR : 0.021
NR-AR-LBD: 0.002
NR-AhR : 0.003
NR-Aromatase : 0.012
NR-ER : 0.184
NR-ER-LBD : 0.026
NR-PPAR-gamma : 0.009
SR-ARE : 0.022
SR-ATAD5 : 0.002
SR-HSE : 0.208
SR-MMP : 0.03
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 : 7.097
t1/2 : 0.408
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