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Details of : 1-Alpha-Methylbutyric-Acid
Canonical Smiles : CCC(C)C(=O)O
Inchi Key : WLAMNBDJUVNPJU-UHFFFAOYSA-N
IUPAC : 2-methylbutanoic acid
Pubchem ID : 8314
Smiles : CCC(C)C(=O)O
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 102.07
Volume : 109.98
Density : 0.928
nHA : 2
nHD : 1
nRot : 2
nRing : 0
Max Ring : 0
nHet: 2
fChar : 0
nRig : 1
Flexibility : 2
Stereo Centers : 1
TPSA : 37.3
logS : -0.35
logP: 1.269
logD7.4 : 2.241
ABSORPTION
Caco-2 Permeability : -4.65
MDCK Permeability : 0.0000995139
Pgp-inhibitor : 0
Pgp-substrate : 0.007
HIA : 0.007
F20% : 0.001
F30% : 0.003
DISTRIBUTION
PPB : 0.431496
VD : 0.37
BBB Penetration : 0.971
Fu : 0.523923
METABOLISM
CYP 1A2 inhibitor : 0.026
CYP 1A2 substrate : 0.33
CYP 2C19 inhibitor : 0.028
CYP 2C19 substrate : 0.278
CYP 2C9 inhibitor : 0.006
CYP 2C9 substrate : 0.814
CYP 2D6 inhibitor : 0.013
CYP 2D6 substrate : 0.19
CYP 3A4 inhibitor : 0.01
CYP 3A4 substrate : 0.069
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MEDICINAL CHEMISTRY
QED : 0.567
SAscore : 2.51
Fsp : 0.8
MCE-18 : 2
NPscore : 1.055
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 : 0.008
H-HT : 0.101
DILI : 0.056
AMES Toxicity : 0.006
Rat Oral Acute Toxicity : 0.199
FDAMDD : 0.01
Skin Sensitization : 0.179
Carcinogencity : 0.047
Eye Corrosion : 0.985
Eye Irritation : 0.994
Respiratory Toxicity : 0.199
Bioconcentration Factor : 0.341
IGC50 : 2.611
LC50FM : 3.057
LC50DM : 3.455
NR-AR : 0.366
NR-AR-LBD: 0.004
NR-AhR : 0.011
NR-Aromatase : 0.003
NR-ER : 0.265
NR-ER-LBD : 0.032
NR-PPAR-gamma : 0.018
SR-ARE : 0.018
SR-ATAD5 : 0.007
SR-HSE : 0.03
SR-MMP : 0.011
SR-p53 : 0.004
Acute/Aquatic Toxicity Rule : 0
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 : 6.575
t1/2 : 0.81
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