| Molecule Name |
DB11581
|
| DrugBank Groups |
Approved
|
| Cluster No |
1208
|
| Smiles |
ClC8(=CC=C(C1(=C(CCC(C1)(C)C)CN7(CCN(C6(=CC(OC2(=CN=C3(NC=CC3(=C2))))=C(C(=O)NS(=O)(=O)C5(=CC([N+](=O)[O-])=C(NCC4(CCOCC4))C=C5))C=C6))CC7)))C=C8)
|
| Download |
mol2, pdbqt
|
| TPSA |
183,09
|
| Non-H Atoms |
61
|
| Non-C/H Atoms |
16
|
| Metal-Atoms |
0
|
| Electronegative Atoms |
16
|
| Stereo Centers |
0
|
| Rotatable Bonds |
12
|
| Rings Closures |
8
|
| Small Rings |
8
|
| Aromatic Rings |
5
|
| Aromatic Atoms |
27
|
| sp3-Atoms |
22
|
| Symmetric atoms |
8
|
| cLogS |
-9,747
|
| MW |
868,453
|
| cLogP |
5,2741
|
| HBA |
14
|
| HBD |
3
|
| Ro5 violations |
3
|
| Druglikeness |
-7,7184
|
| DrugScore |
7,31009007775268E-02
|
| Mutagenic |
none
|
| Tumorigenic |
none
|
| Reproductive Effective |
low
|
| 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 |
Inhibitor
|
| Renal Organic Cation Transporter |
Non-inhibitor
|
| Aqueous solubility |
-3,7749
|
| Caco-2 Permeability 2 |
0,6388
|
| 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 |
High CYP Inhibitory Promiscuity
|
| Human Ether-a-go-go-Related Gene Inhibition |
Strong inhibitor
|
| Human Ether-a-go-go-Related Gene Inhibition 2 |
Inhibitor
|
| AMES Toxicity |
Non AMES toxic
|
| Carcinogens |
Non-carcinogens
|
| Fish Toxicity |
High FHMT
|
| Fish Toxicity (pLC50, mg/L) |
1,2775
|
| Tetrahymena Pyriformis Toxicity |
High TPT
|
| Tetrahymena Pyriformis Toxicity (pIGC50, ug/L) |
0,6293
|
| Honey Bee Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity (LD50, mol/kg) |
2,661
|
| Carcinogenicity (Three-class) |
Non-required
|
