| Molecule Name |
DB09374
|
| DrugBank Groups |
Approved
|
| Cluster No |
1185
|
| Smiles |
S(=O)(=O)(O)CCCCN=3(C2(=C(C=1(C(=CC=CC=1)C=C2))C(C=3C=CC=CC=CC=C4(N(C=5(C=CC=6(C(C=5(C4(C)C))=CC=CC=6)))CCCCS(=O)(=O)O))(C)C))
|
| Download |
mol2, pdbqt
|
| TPSA |
141,1
|
| Non-H Atoms |
53
|
| Non-C/H Atoms |
10
|
| Metal-Atoms |
0
|
| Electronegative Atoms |
10
|
| Stereo Centers |
0
|
| Rotatable Bonds |
14
|
| Rings Closures |
6
|
| Small Rings |
6
|
| Aromatic Rings |
4
|
| Aromatic Atoms |
20
|
| sp3-Atoms |
18
|
| Symmetric atoms |
4
|
| cLogS |
-9,769
|
| MW |
754,002
|
| cLogP |
6,5531
|
| HBA |
8
|
| HBD |
2
|
| Ro5 violations |
2
|
| Druglikeness |
-7,8537
|
| DrugScore |
2,78700620942025E-02
|
| Mutagenic |
high
|
| Tumorigenic |
high
|
| Reproductive Effective |
none
|
| Irritant |
none
|
| Blood-Brain Barrier |
BBB+
|
| Human Intestinal Absorption |
HIA+
|
| Caco-2 Permeability |
Caco2-
|
| P-glycoprotein Substrate |
Substrate
|
| P-glycoprotein Inhibitor |
Inhibitor
|
| P-glycoprotein Inhibitor 2 |
Non-inhibitor
|
| Renal Organic Cation Transporter |
Non-inhibitor
|
| Aqueous solubility |
-3,5793
|
| Caco-2 Permeability 2 |
0,1114
|
| 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 |
Strong 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) |
1,2953
|
| Tetrahymena Pyriformis Toxicity |
High TPT
|
| Tetrahymena Pyriformis Toxicity (pIGC50, ug/L) |
0,6181
|
| Honey Bee Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity (LD50, mol/kg) |
2,5291
|
| Carcinogenicity (Three-class) |
Non-required
|
