| Molecule Name |
DB00430
|
| DrugBank Groups |
Approved
|
| Cluster No |
94
|
| Smiles |
S1(C3(N(C(C(=O)O)=C(C1)CSC2(=NN=NN2C))C(=O)C3NC(=O)C(NC(=O)C4(=C(O)C=C(C)N=C4))C5(=CC=C(O)C=C5)))
|
| Download |
mol2, pdbqt
|
| TPSA |
263,36
|
| Non-H Atoms |
42
|
| Non-C/H Atoms |
17
|
| Metal-Atoms |
0
|
| Electronegative Atoms |
17
|
| Stereo Centers |
3
|
| Rotatable Bonds |
9
|
| Rings Closures |
5
|
| Small Rings |
5
|
| Aromatic Rings |
3
|
| Aromatic Atoms |
17
|
| sp3-Atoms |
12
|
| Symmetric atoms |
2
|
| cLogS |
-2,844
|
| MW |
612,647
|
| cLogP |
-0,2232
|
| HBA |
15
|
| HBD |
5
|
| Ro5 violations |
2
|
| Druglikeness |
11,136
|
| DrugScore |
0,569978563054131
|
| 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 |
-2,9341
|
| Caco-2 Permeability 2 |
-0,2504
|
| Subcellular localization |
Mitochondria
|
| CYP450 2C9 Substrate |
Non-substrate
|
| CYP450 2D6 Substrate |
Non-substrate
|
| CYP450 3A4 Substrate |
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 |
High 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) |
1,286
|
| Tetrahymena Pyriformis Toxicity |
High TPT
|
| Tetrahymena Pyriformis Toxicity (pIGC50, ug/L) |
0,5739
|
| Honey Bee Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity (LD50, mol/kg) |
2,2438
|
| Carcinogenicity (Three-class) |
Non-required
|
