| Molecule Name |
DB02667
|
| DrugBank Groups |
Experimental
|
| Cluster No |
684
|
| Smiles |
[Co+]124(N=9(C%10(=CC%11(=N1C(=C(C)C3(=N2C(C(CC(=O)N)(C)C3CCC(=O)N)(C)C8(=N4C(C(CCC(=O)NCC(OP(=O)(OC7(C(O)C(N6(C5(=C(C=C(OC)C=C5)N=C6)))OC7CO))O)C)(C)C8CC(=O)N)=C(C=9C(CCC(=O)N)C%10(C)C)C)))C(CC(=O)N)(C)C%11CCC(=O)N))))
|
| Download |
mol2, pdbqt
|
| TPSA |
912,93
|
| Non-H Atoms |
91
|
| Non-C/H Atoms |
30
|
| Metal-Atoms |
1
|
| Electronegative Atoms |
29
|
| Stereo Centers |
14
|
| Rotatable Bonds |
27
|
| Rings Closures |
11
|
| Small Rings |
11
|
| Aromatic Rings |
2
|
| Aromatic Atoms |
9
|
| sp3-Atoms |
45
|
| Symmetric atoms |
1
|
| cLogS |
-6,16
|
| MW |
1331,34
|
| cLogP |
-2,1733
|
| HBA |
28
|
| HBD |
10
|
| Ro5 violations |
3
|
| Druglikeness |
-27,752
|
| DrugScore |
0,154781293889198
|
| 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 |
Inhibitor
|
| Renal Organic Cation Transporter |
Non-inhibitor
|
| Aqueous solubility |
-3,2977
|
| Caco-2 Permeability 2 |
-0,1303
|
| 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 |
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) |
1,2311
|
| Tetrahymena Pyriformis Toxicity |
High TPT
|
| Tetrahymena Pyriformis Toxicity (pIGC50, ug/L) |
0,5894
|
| Honey Bee Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity (LD50, mol/kg) |
2,6899
|
| Carcinogenicity (Three-class) |
Non-required
|
