Molecule Name DB07912
DrugBank Groups Experimental
Cluster No 2284
Smiles P(=O)(O)(O)CC(=O)CCCCC
Download mol2, pdbqt
TPSA 148,78
Non-H Atoms 12
Non-C/H Atoms 5
Metal-Atoms 0
Electronegative Atoms 5
Stereo Centers 0
Rotatable Bonds 6
Rings Closures 0
Small Rings 0
Aromatic Rings 0
Aromatic Atoms 0
sp3-Atoms 9
Symmetric atoms 1
cLogS -0,831
MW 194,166
cLogP -1,6594
HBA 4
HBD 2
Ro5 violations 0
Druglikeness -24,483
DrugScore 0,29382885044251
Mutagenic none
Tumorigenic none
Reproductive Effective none
Irritant high
Blood-Brain Barrier BBB+
Human Intestinal Absorption HIA-
Caco-2 Permeability Caco2-
P-glycoprotein Substrate Substrate
P-glycoprotein Inhibitor Non-inhibitor
P-glycoprotein Inhibitor 2 Non-inhibitor
Renal Organic Cation Transporter Non-inhibitor
Aqueous solubility -2,1287
Caco-2 Permeability 2 -0,4117
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) 1,6029
Tetrahymena Pyriformis Toxicity High TPT
Tetrahymena Pyriformis Toxicity (pIGC50, ug/L) 0,6992
Honey Bee Toxicity High HBT
Biodegradation Ready biodegradable
Acute Oral Toxicity III
Rat Acute Toxicity (LD50, mol/kg) 1,9248
Carcinogenicity (Three-class) Non-required
These data are only available for scientific research purposes.