Molecule Name DB09001
DrugBank Groups Experimental
Cluster No 2794
Smiles O=C2(N=C(O)C(C1(=CC=CC=C1))(CC)C(=N2)O)
Download mol2, pdbqt
TPSA 172,58
Non-H Atoms 17
Non-C/H Atoms 5
Metal-Atoms 0
Electronegative Atoms 5
Stereo Centers 0
Rotatable Bonds 2
Rings Closures 2
Small Rings 2
Aromatic Rings 1
Aromatic Atoms 6
sp3-Atoms 5
Symmetric atoms 5
cLogS -2,93
MW 232,238
cLogP 0,4437
HBA 5
HBD 2
Ro5 violations 0
Druglikeness 0,57789
DrugScore 0,604333119285305
Mutagenic none
Tumorigenic none
Reproductive Effective low
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 -2,3584
Caco-2 Permeability 2 1,0833
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 AMES toxic
Carcinogens Non-carcinogens
Fish Toxicity Low FHMT
Fish Toxicity (pLC50, mg/L) 2,2041
Tetrahymena Pyriformis Toxicity High TPT
Tetrahymena Pyriformis Toxicity (pIGC50, ug/L) 0,6413
Honey Bee Toxicity Low HBT
Biodegradation Not ready biodegradable
Acute Oral Toxicity III
Rat Acute Toxicity (LD50, mol/kg) 2,6088
Carcinogenicity (Three-class) Non-required
These data are only available for scientific research purposes.