|
Details of : Isovaleric Acid
Canonical Smiles : CC(C)CC(=O)O
Inchi Key : GWYFCOCPABKNJV-UHFFFAOYSA-N
IUPAC : 3-methylbutanoic acid
Pubchem ID : 10430
Smiles : CC(C)CC(=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 : 0
TPSA : 37.3
logS : -0.606
logP: 1.382
logD7.4 : 1.271
ABSORPTION
Caco-2 Permeability : -4.685
MDCK Permeability : 0.0000981916
Pgp-inhibitor : 0.001
Pgp-substrate : 0.001
HIA : 0.006
F20% : 0.002
F30% : 0.004
DISTRIBUTION
PPB : 0.403348
VD : 0.257
BBB Penetration : 0.946
Fu : 0.646672
METABOLISM
CYP 1A2 inhibitor : 0.03
CYP 1A2 substrate : 0.095
CYP 2C19 inhibitor : 0.021
CYP 2C19 substrate : 0.472
CYP 2C9 inhibitor : 0.01
CYP 2C9 substrate : 0.961
CYP 2D6 inhibitor : 0.011
CYP 2D6 substrate : 0.145
CYP 3A4 inhibitor : 0.007
CYP 3A4 substrate : 0.078
|
|
MEDICINAL CHEMISTRY
QED : 0.567
SAscore : 1.952
Fsp : 0.8
MCE-18 : 0
NPscore : 0.835
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 : 0.006
H-HT : 0.132
DILI : 0.286
AMES Toxicity : 0.009
Rat Oral Acute Toxicity : 0.32
FDAMDD : 0.016
Skin Sensitization : 0.292
Carcinogencity : 0.076
Eye Corrosion : 0.979
Eye Irritation : 0.993
Respiratory Toxicity : 0.049
Bioconcentration Factor : 0.383
IGC50 : 2.492
LC50FM : 2.522
LC50DM : 3.269
NR-AR : 0.023
NR-AR-LBD: 0.002
NR-AhR : 0.015
NR-Aromatase : 0.004
NR-ER : 0.14
NR-ER-LBD : 0.017
NR-PPAR-gamma : 0.037
SR-ARE : 0.017
SR-ATAD5 : 0.004
SR-HSE : 0.04
SR-MMP : 0.007
SR-p53 : 0.005
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 : 8.96
t1/2 : 0.807
|
|