| Molecule Name |
DB01999
|
| DrugBank Groups |
Experimental
|
| Cluster No |
303
|
| Smiles |
S(O)(O)(O)C9(=CC=C(C3(=C8(NC(=C(C1(=CC=C(S([O-])([O-])[O-])C=C1))C7(=NC(=C(C2(=CC=C(S(O)(O)O)C=C2))C=6(NC(C(=C4(N=C3C=C4))C5(=CC=C(S(O)(O)O)C=C5))=CC=6))C=C7))C=C8)))C=C9)
|
| Download |
mol2, pdbqt
|
| TPSA |
610,19
|
| Non-H Atoms |
64
|
| Non-C/H Atoms |
20
|
| Metal-Atoms |
0
|
| Electronegative Atoms |
20
|
| Stereo Centers |
0
|
| Rotatable Bonds |
8
|
| Rings Closures |
9
|
| Small Rings |
8
|
| Aromatic Rings |
5
|
| Aromatic Atoms |
29
|
| sp3-Atoms |
16
|
| Symmetric atoms |
16
|
| cLogS |
-5,669
|
| MW |
940,042
|
| cLogP |
-13,401
|
| HBA |
16
|
| HBD |
11
|
| Ro5 violations |
3
|
| Druglikeness |
1,3617
|
| DrugScore |
0,302070816608197
|
| Mutagenic |
none
|
| Tumorigenic |
none
|
| Reproductive Effective |
none
|
| Irritant |
none
|
| 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 |
-3,3853
|
| Caco-2 Permeability 2 |
-0,2033
|
| 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 |
High 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) |
1,2382
|
| Tetrahymena Pyriformis Toxicity |
High TPT
|
| Tetrahymena Pyriformis Toxicity (pIGC50, ug/L) |
0,6166
|
| Honey Bee Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity (LD50, mol/kg) |
2,5002
|
| Carcinogenicity (Three-class) |
Non-required
|
