| Molecule Name |
DB01141
|
| DrugBank Groups |
Approved
|
| Cluster No |
195
|
| Smiles |
S(=O)(=O)(OC1(=C(O)C=CC(=C1)C(O)C(O)C5(NC(=O)C7(N(C(=O)C(NC(=O)C(NC(=O)C4(=CC=C(C2(=NOC(=C2)C3(=CC=C(OCCCCC)C=C3)))C=C4))CC(C(NC(C6(N(C(C(NC5=O)C(O)CC(=O)N)=O)CC(C)C6O))=O)O)O)C(O)C)CC(C7)O))))O
|
| Download |
mol2, pdbqt
|
| TPSA |
518,52
|
| Non-H Atoms |
89
|
| Non-C/H Atoms |
33
|
| Metal-Atoms |
0
|
| Electronegative Atoms |
33
|
| Stereo Centers |
15
|
| Rotatable Bonds |
18
|
| Rings Closures |
7
|
| Small Rings |
6
|
| Aromatic Rings |
4
|
| Aromatic Atoms |
23
|
| sp3-Atoms |
40
|
| Symmetric atoms |
5
|
| cLogS |
-4,236
|
| MW |
1270,29
|
| cLogP |
-5,0842
|
| HBA |
32
|
| HBD |
16
|
| Ro5 violations |
3
|
| Druglikeness |
-0,82977
|
| DrugScore |
0,164495099065688
|
| Mutagenic |
none
|
| Tumorigenic |
none
|
| Reproductive Effective |
high
|
| 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 |
-3,5384
|
| Caco-2 Permeability 2 |
0,0349
|
| 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 |
Inhibitor
|
| AMES Toxicity |
Non AMES toxic
|
| Carcinogens |
Carcinogens
|
| Fish Toxicity |
High FHMT
|
| Fish Toxicity (pLC50, mg/L) |
1,3759
|
| Tetrahymena Pyriformis Toxicity |
High TPT
|
| Tetrahymena Pyriformis Toxicity (pIGC50, ug/L) |
0,5299
|
| Honey Bee Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity (LD50, mol/kg) |
2,5651
|
| Carcinogenicity (Three-class) |
Non-required
|
