| Molecule Name |
DB00006
|
| DrugBank Groups |
Approved
|
| Cluster No |
1
|
| Smiles |
O=C(NC(C(=O)N4(C(C(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2(C(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)O)CC(C)C)CC1(=CC=C(O)C=C1))CCC(=O)O)CCC(=O)O)CCC2))C(CC)C)CCC(=O)O)CCC(=O)O)CC3(=CC=CC=C3))CC(=O)O)CC(=O)N)CCC4))CCCNC(=N)N)C6(N(C(=O)C(N)CC5(=CC=CC=C5))CCC6)
|
| Download |
mol2, pdbqt
|
| TPSA |
901,57
|
| Non-H Atoms |
155
|
| Non-C/H Atoms |
57
|
| Metal-Atoms |
0
|
| Electronegative Atoms |
57
|
| Stereo Centers |
16
|
| Rotatable Bonds |
66
|
| Rings Closures |
6
|
| Small Rings |
6
|
| Aromatic Rings |
3
|
| Aromatic Atoms |
18
|
| sp3-Atoms |
61
|
| Symmetric atoms |
7
|
| cLogS |
-5,228
|
| MW |
2180,31
|
| cLogP |
-11,245
|
| HBA |
57
|
| HBD |
28
|
| Ro5 violations |
3
|
| Druglikeness |
-7,0493
|
| DrugScore |
0,180562152451813
|
| 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 |
-3,4444
|
| Caco-2 Permeability 2 |
-0,6633
|
| 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 |
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) |
1,5463
|
| Tetrahymena Pyriformis Toxicity |
High TPT
|
| Tetrahymena Pyriformis Toxicity (pIGC50, ug/L) |
0,3899
|
| Honey Bee Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity (LD50, mol/kg) |
3,1654
|
| Carcinogenicity (Three-class) |
Non-required
|
