Molecule Name DB07836
DrugBank Groups Experimental
Cluster No 2234
Smiles P(=O)(OC(COCC(F)(F)F)COCCCCCCCCCC)(OC)O
Download mol2, pdbqt
TPSA 315,22
Non-H Atoms 26
Non-C/H Atoms 10
Metal-Atoms 0
Electronegative Atoms 10
Stereo Centers 2
Rotatable Bonds 18
Rings Closures 0
Small Rings 0
Aromatic Rings 0
Aromatic Atoms 0
sp3-Atoms 22
Symmetric atoms 2
cLogS -2,572
MW 408,392
cLogP 2,5402
HBA 6
HBD 1
Ro5 violations 0
Druglikeness -60,761
DrugScore 0,241964449202018
Mutagenic none
Tumorigenic none
Reproductive Effective high
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 -1,9157
Caco-2 Permeability 2 0,2425
Subcellular localization Mitochondria
CYP450 2C9 Substrate Non-substrate
CYP450 2D6 Substrate Non-substrate
CYP450 3A4 Substrate 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 Inhibitor
AMES Toxicity Non AMES toxic
Carcinogens Carcinogens
Fish Toxicity High FHMT
Fish Toxicity (pLC50, mg/L) 1,6005
Tetrahymena Pyriformis Toxicity High TPT
Tetrahymena Pyriformis Toxicity (pIGC50, ug/L) 0,4928
Honey Bee Toxicity High HBT
Biodegradation Not ready biodegradable
Acute Oral Toxicity III
Rat Acute Toxicity (LD50, mol/kg) 2,7695
Carcinogenicity (Three-class) Non-required
These data are only available for scientific research purposes.