Molecule Name DB07852
DrugBank Groups Experimental
Cluster No 2244
Smiles ClC1(=CC(Cl)=CC(=C1)N2(N=C(C(=O)O)N=C2C))
Download mol2, pdbqt
TPSA 186,94
Non-H Atoms 17
Non-C/H Atoms 7
Metal-Atoms 0
Electronegative Atoms 7
Stereo Centers 0
Rotatable Bonds 2
Rings Closures 2
Small Rings 2
Aromatic Rings 2
Aromatic Atoms 11
sp3-Atoms 2
Symmetric atoms 3
cLogS -2,125
MW 272,091
cLogP 1,5247
HBA 5
HBD 1
Ro5 violations 0
Druglikeness 3,1279
DrugScore 0,545981178382016
Mutagenic none
Tumorigenic high
Reproductive Effective none
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 -3,5859
Caco-2 Permeability 2 1,4827
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 Inhibitor
CYP450 2D6 Inhibitor Non-inhibitor
CYP450 2C19 Inhibitor 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) 1,2782
Tetrahymena Pyriformis Toxicity High TPT
Tetrahymena Pyriformis Toxicity (pIGC50, ug/L) 0,6255
Honey Bee Toxicity Low HBT
Biodegradation Not ready biodegradable
Acute Oral Toxicity III
Rat Acute Toxicity (LD50, mol/kg) 2,052
Carcinogenicity (Three-class) Non-required
These data are only available for scientific research purposes.