Molecule Name DB00139
DrugBank Groups Approved
Cluster No 24
Smiles O=C(O)CCC(=O)O
Download mol2, pdbqt
TPSA 74,6
Non-H Atoms 8
Non-C/H Atoms 4
Metal-Atoms 0
Electronegative Atoms 4
Stereo Centers 0
Rotatable Bonds 3
Rings Closures 0
Small Rings 0
Aromatic Rings 0
Aromatic Atoms 0
sp3-Atoms 4
Symmetric atoms 4
cLogS -0,474
MW 118,088
cLogP -0,6666
HBA 4
HBD 2
Ro5 violations 0
Druglikeness -2,8683
DrugScore 0,187379935189754
Mutagenic high
Tumorigenic none
Reproductive Effective none
Irritant high
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 -0,1373
Caco-2 Permeability 2 0,3259
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 Non-carcinogens
Fish Toxicity High FHMT
Fish Toxicity (pLC50, mg/L) 2,1341
Tetrahymena Pyriformis Toxicity Low TPT
Tetrahymena Pyriformis Toxicity (pIGC50, ug/L) -0,8148
Honey Bee Toxicity High HBT
Biodegradation Ready biodegradable
Acute Oral Toxicity III
Rat Acute Toxicity (LD50, mol/kg) 1,6866
Carcinogenicity (Three-class) Non-required
These data are only available for scientific research purposes.