Molecule Name DB13139
DrugBank Groups Approved
Cluster No 597
Smiles OC1(=C(C=C(C(O)CNC(C)(C)C)C=C1)CO)
Download mol2, pdbqt
TPSA 72,72
Non-H Atoms 17
Non-C/H Atoms 4
Metal-Atoms 0
Electronegative Atoms 4
Stereo Centers 1
Rotatable Bonds 5
Rings Closures 1
Small Rings 1
Aromatic Rings 1
Aromatic Atoms 6
sp3-Atoms 11
Symmetric atoms 2
cLogS -1,431
MW 239,314
cLogP 0,5792
HBA 4
HBD 4
Ro5 violations 0
Druglikeness 8,0069
DrugScore 0,959706633546408
Mutagenic none
Tumorigenic none
Reproductive Effective none
Irritant none
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 -1,2822
Caco-2 Permeability 2 0,4866
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) 1,6043
Tetrahymena Pyriformis Toxicity High TPT
Tetrahymena Pyriformis Toxicity (pIGC50, ug/L) -0,1839
Honey Bee Toxicity High HBT
Biodegradation Not ready biodegradable
Acute Oral Toxicity III
Rat Acute Toxicity (LD50, mol/kg) 2,5275
Carcinogenicity (Three-class) Warning
These data are only available for scientific research purposes.