Molecule Name DB07841
DrugBank Groups Experimental
Cluster No 157
Smiles P(=O)(OP(=O)(O)O)(OCC=C(CCC=C(CCC=C(CCC=C(C)C)C)C)C)O
Download mol2, pdbqt
TPSA 356,55
Non-H Atoms 29
Non-C/H Atoms 9
Metal-Atoms 0
Electronegative Atoms 9
Stereo Centers 1
Rotatable Bonds 14
Rings Closures 0
Small Rings 0
Aromatic Rings 0
Aromatic Atoms 0
sp3-Atoms 19
Symmetric atoms 2
cLogS -1,185
MW 450,447
cLogP 2,1274
HBA 7
HBD 3
Ro5 violations 0
Druglikeness -31,489
DrugScore 0,237474721124077
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 -2,9717
Caco-2 Permeability 2 -0,2749
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) 1,1002
Tetrahymena Pyriformis Toxicity High TPT
Tetrahymena Pyriformis Toxicity (pIGC50, ug/L) 0,6598
Honey Bee Toxicity High HBT
Biodegradation Ready biodegradable
Acute Oral Toxicity III
Rat Acute Toxicity (LD50, mol/kg) 2,4092
Carcinogenicity (Three-class) Non-required
These data are only available for scientific research purposes.