| Molecule Name |
DB00290
|
| DrugBank Groups |
Approved
|
| Cluster No |
141
|
| Smiles |
[S+](CCCNC(=O)C=6(N=C(C=5(N=C(CCNC(=O)C(NC(=O)C(C(O)C(NC(=O)C(NC(=O)C1(=NC(=NC(=C1C)N)C(NCC(N)C(=O)N)CC(=O)N))C(OC2(OC(C(O)C(C2OC3(OC(C(O)C(C3O)OC(=O)N)CO))O)CO))C=4(NC=NC=4))C)C)C(O)C)SC=5))SC=6))(C)C
|
| Download |
mol2, pdbqt
|
| TPSA |
683,55
|
| Non-H Atoms |
96
|
| Non-C/H Atoms |
41
|
| Metal-Atoms |
0
|
| Electronegative Atoms |
41
|
| Stereo Centers |
19
|
| Rotatable Bonds |
36
|
| Rings Closures |
6
|
| Small Rings |
6
|
| Aromatic Rings |
4
|
| Aromatic Atoms |
21
|
| sp3-Atoms |
50
|
| Symmetric atoms |
1
|
| cLogS |
-2,699
|
| MW |
1415,57
|
| cLogP |
-9,9559
|
| HBA |
38
|
| HBD |
20
|
| Ro5 violations |
3
|
| Druglikeness |
5,2992
|
| DrugScore |
0,476061816780907
|
| 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 |
-3,0412
|
| Caco-2 Permeability 2 |
0,3416
|
| Subcellular localization |
Lysosome
|
| 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 |
Inhibitor
|
| AMES Toxicity |
AMES toxic
|
| Carcinogens |
Non-carcinogens
|
| Fish Toxicity |
High FHMT
|
| Fish Toxicity (pLC50, mg/L) |
1,4173
|
| Tetrahymena Pyriformis Toxicity |
High TPT
|
| Tetrahymena Pyriformis Toxicity (pIGC50, ug/L) |
0,5359
|
| Honey Bee Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity (LD50, mol/kg) |
2,6132
|
| Carcinogenicity (Three-class) |
Non-required
|
