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
|