Molecule Name DB07898
DrugBank Groups Experimental
Cluster No 118
Smiles P(OCC(OC(=O)CCC)COC(=O)CCC)(O)(O)(O)O
Download mol2, pdbqt
TPSA 244,23
Non-H Atoms 21
Non-C/H Atoms 10
Metal-Atoms 0
Electronegative Atoms 10
Stereo Centers 1
Rotatable Bonds 12
Rings Closures 0
Small Rings 0
Aromatic Rings 0
Aromatic Atoms 0
sp3-Atoms 17
Symmetric atoms 3
cLogS -0,699
MW 330,269
cLogP -3,3153
HBA 9
HBD 4
Ro5 violations 0
Druglikeness -13,419
DrugScore 0,374355165239214
Mutagenic none
Tumorigenic none
Reproductive Effective none
Irritant low
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 -1,9003
Caco-2 Permeability 2 -0,528
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) 1,8
Tetrahymena Pyriformis Toxicity High TPT
Tetrahymena Pyriformis Toxicity (pIGC50, ug/L) 0,104
Honey Bee Toxicity High HBT
Biodegradation Not ready biodegradable
Acute Oral Toxicity III
Rat Acute Toxicity (LD50, mol/kg) 2,0217
Carcinogenicity (Three-class) Non-required
These data are only available for scientific research purposes.