PUBCHEM ID 87
UNII K75C8JDF5W
Preferred Term 3-HYDROXYISOBUTYRIC ACID
CAS 2068-83-9
INCHIKEY
Download mol2, pdbqt
mol2
Smiles C[C@@H](CO)C(O)=O
Total Surface Area 82,47
Relative PSA 0,47581
TPSA 57,53
cLogS -0,382
MW 104,105
cLogP -0,5531
H-Acceptors 3
H-Donors 2
Ro5 violations 0
Druglikeness -2,6435
DrugScore 0,527295456554561
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 0,6374
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 Non-carcinogens
Fish Toxicity I Low FHMT
Fish Toxicity II 2,9103
Tetrahymena Pyriformis Toxicity I Low TPT
Tetrahymena Pyriformis Toxicity II -1,4642
Tetrahymena Pyriformis Toxicity High HBT
Biodegradation Ready biodegradable
Acute Oral Toxicity III
Rat Acute Toxicity 1,4629
Carcinogenicity (Three-class) Non-required
These data are only available for scientific research purposes.