Molecule Name DB13180
DrugBank Groups Approved
Cluster No 168
Smiles O=C(O)C(O)C(O)C(O)C(O)CO
Download mol2, pdbqt
TPSA 138,45
Non-H Atoms 13
Non-C/H Atoms 7
Metal-Atoms 0
Electronegative Atoms 7
Stereo Centers 4
Rotatable Bonds 5
Rings Closures 0
Small Rings 0
Aromatic Rings 0
Aromatic Atoms 0
sp3-Atoms 11
Symmetric atoms 0
cLogS 0,564
MW 196,154
cLogP -3,4954
HBA 7
HBD 6
Ro5 violations 1
Druglikeness 2,049
DrugScore 0,929062536144093
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 0,781
Caco-2 Permeability 2 -0,4776
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 Low FHMT
Fish Toxicity (pLC50, mg/L) 2,7976
Tetrahymena Pyriformis Toxicity Low TPT
Tetrahymena Pyriformis Toxicity (pIGC50, ug/L) -1,227
Honey Bee Toxicity High HBT
Biodegradation Ready biodegradable
Acute Oral Toxicity IV
Rat Acute Toxicity (LD50, mol/kg) 1,322
Carcinogenicity (Three-class) Non-required
These data are only available for scientific research purposes.