| Molecule Name |
DB04786
|
| DrugBank Groups |
Approved
|
| Cluster No |
837
|
| Smiles |
S(=O)(=O)(O)C=8(C7(=C(NC(=O)C6(=CC(NC(=O)C5(=CC(NC(=O)NC4(=CC(C(=O)NC1(=C(C=CC(=C1)C(=O)NC=3(C2(=C(S(=O)(=O)O)C=C(S(=O)(=O)O)C=C2C(S(=O)(=O)O)=CC=3)))C))=CC=C4))=CC=C5))=C(C)C=C6))C=CC(=C7C=C(C=8)S(=O)(=O)O)S(=O)(=O)O))
|
| Download |
mol2, pdbqt
|
| TPSA |
534,03
|
| Non-H Atoms |
86
|
| Non-C/H Atoms |
35
|
| Metal-Atoms |
0
|
| Electronegative Atoms |
35
|
| Stereo Centers |
0
|
| Rotatable Bonds |
16
|
| Rings Closures |
8
|
| Small Rings |
8
|
| Aromatic Rings |
8
|
| Aromatic Atoms |
44
|
| sp3-Atoms |
14
|
| Symmetric atoms |
45
|
| cLogS |
-5,228
|
| MW |
1297,29
|
| cLogP |
-2,9082
|
| HBA |
29
|
| HBD |
12
|
| Ro5 violations |
3
|
| Druglikeness |
-1,2647
|
| DrugScore |
4,75415608725186E-02
|
| Mutagenic |
high
|
| Tumorigenic |
high
|
| Reproductive Effective |
none
|
| Irritant |
high
|
| Blood-Brain Barrier |
BBB+
|
| Human Intestinal Absorption |
HIA-
|
| Caco-2 Permeability |
Caco2-
|
| P-glycoprotein Substrate |
Non-substrate
|
| P-glycoprotein Inhibitor |
Non-inhibitor
|
| P-glycoprotein Inhibitor 2 |
Non-inhibitor
|
| Renal Organic Cation Transporter |
Non-inhibitor
|
| Aqueous solubility |
-3,3617
|
| Caco-2 Permeability 2 |
0,4163
|
| Subcellular localization |
Plasma membrane
|
| CYP450 2C9 Substrate |
Non-substrate
|
| CYP450 2D6 Substrate |
Non-substrate
|
| CYP450 3A4 Substrate |
Non-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 |
Carcinogens
|
| Fish Toxicity |
High FHMT
|
| Fish Toxicity (pLC50, mg/L) |
1,7715
|
| Tetrahymena Pyriformis Toxicity |
High TPT
|
| Tetrahymena Pyriformis Toxicity (pIGC50, ug/L) |
0,1537
|
| Honey Bee Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity (LD50, mol/kg) |
2,1516
|
| Carcinogenicity (Three-class) |
Non-required
|
