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Details of : 3-Ethyl-5-(2-Ethylbutyl) Octadecane
Canonical Smiles : CCCCCCCCCCCCCC(CC(CC)CC)CC(CC)CC
Inchi Key : MFLJAIATZVGFPM-UHFFFAOYSA-N
IUPAC : 3-ethyl-5-(2-ethylbutyl)octadecane
Pubchem ID : 292285
Smiles : CCCCCCCCCCCCCC(CC(CC)CC)CC(CC)CC
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 366.42
Volume : 458.252
Density : 0.8
nHA : 0
nHD : 0
nRot : 20
nRing : 0
Max Ring : 0
nHet: 0
fChar : 0
nRig : 0
Flexibility : inf
Stereo Centers : 0
TPSA : 0
logS : -7.867
logP: 11.071
logD7.4 : 6.543
ABSORPTION
Caco-2 Permeability : -5.013
MDCK Permeability : 0.0000054496
Pgp-inhibitor : 0
Pgp-substrate : 0.01
HIA : 0.002
F20% : 0.087
F30% : 0.992
DISTRIBUTION
PPB : 0.977139
VD : 3.589
BBB Penetration : 0.008
Fu : 0.00712407
METABOLISM
CYP 1A2 inhibitor : 0.056
CYP 1A2 substrate : 0.184
CYP 2C19 inhibitor : 0.283
CYP 2C19 substrate : 0.071
CYP 2C9 inhibitor : 0.062
CYP 2C9 substrate : 0.962
CYP 2D6 inhibitor : 0.09
CYP 2D6 substrate : 0.019
CYP 3A4 inhibitor : 0.195
CYP 3A4 substrate : 0.061
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MEDICINAL CHEMISTRY
QED : 0.188
SAscore : 2.275
Fsp : 1
MCE-18 : 0
NPscore : 0.489
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 : 0.35
H-HT : 0.013
DILI : 0.063
AMES Toxicity : 0.001
Rat Oral Acute Toxicity : 0.009
FDAMDD : 0.016
Skin Sensitization : 0.686
Carcinogencity : 0.01
Eye Corrosion : 0.989
Eye Irritation : 0.931
Respiratory Toxicity : 0.048
Bioconcentration Factor : 1.634
IGC50 : 6.032
LC50FM : 6.063
LC50DM : 6.552
NR-AR : 0
NR-AR-LBD: 0.001
NR-AhR : 0.001
NR-Aromatase : 0.022
NR-ER : 0.308
NR-ER-LBD : 0.181
NR-PPAR-gamma : 0.007
SR-ARE : 0.066
SR-ATAD5 : 0
SR-HSE : 0.059
SR-MMP : 0.072
SR-p53 : 0.001
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 : 5.321
t1/2 : 0.013
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