Molecule Name DB00119
DrugBank Groups Approved
Cluster No 9
Smiles O=C(O)C(=O)C
Download mol2, pdbqt
TPSA 54,37
Non-H Atoms 6
Non-C/H Atoms 3
Metal-Atoms 0
Electronegative Atoms 3
Stereo Centers 0
Rotatable Bonds 1
Rings Closures 0
Small Rings 0
Aromatic Rings 0
Aromatic Atoms 0
sp3-Atoms 2
Symmetric atoms 0
cLogS -0,381
MW 88,0618
cLogP -0,8977
HBA 3
HBD 1
Ro5 violations 0
Druglikeness -4,84
DrugScore 0,499002262199986
Mutagenic none
Tumorigenic none
Reproductive Effective none
Irritant none
Blood-Brain Barrier BBB+
Human Intestinal Absorption HIA+
Caco-2 Permeability Caco2-
P-glycoprotein Substrate Non-substrate
P-glycoprotein Inhibitor Non-inhibitor
P-glycoprotein Inhibitor 2 Non-inhibitor
Renal Organic Cation Transporter Non-inhibitor
Aqueous solubility 0,4055
Caco-2 Permeability 2 0,5437
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 Weak inhibitor
Human Ether-a-go-go-Related Gene Inhibition 2 Non-inhibitor
AMES Toxicity Non AMES toxic
Carcinogens Carcinogens
Fish Toxicity Low FHMT
Fish Toxicity (pLC50, mg/L) 2,9093
Tetrahymena Pyriformis Toxicity Low TPT
Tetrahymena Pyriformis Toxicity (pIGC50, ug/L) -0,9576
Honey Bee Toxicity High HBT
Biodegradation Ready biodegradable
Acute Oral Toxicity III
Rat Acute Toxicity (LD50, mol/kg) 1,7859
Carcinogenicity (Three-class) Non-required
These data are only available for scientific research purposes.