PUBCHEM ID 49
UNII 34P71D50E0
Preferred Term 3-METHYL-2-OXOBUTYRIC ACID
CAS 759-05-7
INCHIKEY QHKABHOOEWYVLI-UHFFFAOYSA-N
Download mol2, pdbqt
mol2
Smiles CC(C)C(C(O)=O)=O
Total Surface Area 92,37
Relative PSA 0,42416
TPSA 54,37
cLogS -0,811
MW 116,116
cLogP -0,225
H-Acceptors 3
H-Donors 1
Ro5 violations 0
Druglikeness -11,242
DrugScore 0,492498101606345
Mutagenic none
Tumorigenic none
Reproductive Effective none
Irritant none
Blood-Brain Barrier BBB+
Human Intestinal Absorption HIA+
Caco-2 Permeability I Caco2-
Caco-2 Permeability II 0,6555
P-glycoprotein Substrate Non-substrate
P-glycoprotein Inhibitor I Non-inhibitor
P-glycoprotein Inhibitor II Non-inhibitor
Renal Organic Cation Transporter Non-inhibitor
Subcellular localization Mitochondria
CYP450 2C9 Substrate Non-substrate
CYP450 2D6 Substrate Non-substrate
CYP450 3A4 Substrate Non-substrate
CYP450 1A2 Inhibitor Non-inhibitor
CYP450 2C9 Inhibitor Non-inhibitor
CYP450 2D6 Inhibitor Non-inhibitor
CYP450 2C19 Inhibitor Non-inhibitor
CYP450 3A4 Inhibitor Non-inhibitor
CYP Inhibitory Promiscuity Low CYP Inhibitory Promiscuity
Human Ether-a-go-go-Related Gene Inhibition I Weak inhibitor
Human Ether-a-go-go-Related Gene Inhibition II Non-inhibitor
AMES Toxicity Non AMES toxic
Carcinogens Carcinogens
Fish Toxicity I High FHMT
Fish Toxicity II 3,2248
Tetrahymena Pyriformis Toxicity I Low TPT
Tetrahymena Pyriformis Toxicity II -0,8584
Tetrahymena Pyriformis Toxicity High HBT
Biodegradation Ready biodegradable
Acute Oral Toxicity III
Rat Acute Toxicity 1,5628
Carcinogenicity (Three-class) Non-required
These data are only available for scientific research purposes.