| Molecule Name |
DB11574
|
| DrugBank Groups |
Approved
|
| Cluster No |
1207
|
| Smiles |
O=C(OC)NC(C(=O)N9(C(C8(=NC(C2(=CC=1(OC(N3(C=4(C=CC(=CC=4(C=C3(C=1C=C2)))C=6(N=C(C5(N(C(=O)C(NC(=O)OC)C(C)C)CCC5))NC=6))))C7(=CC=CC=C7))))=CN8))CCC9))C(C)C
|
| Download |
mol2, pdbqt
|
| TPSA |
188,8
|
| Non-H Atoms |
65
|
| Non-C/H Atoms |
16
|
| Metal-Atoms |
0
|
| Electronegative Atoms |
16
|
| Stereo Centers |
5
|
| Rotatable Bonds |
13
|
| Rings Closures |
9
|
| Small Rings |
9
|
| Aromatic Rings |
6
|
| Aromatic Atoms |
31
|
| sp3-Atoms |
22
|
| Symmetric atoms |
4
|
| cLogS |
-8,329
|
| MW |
882,032
|
| cLogP |
7,0411
|
| HBA |
16
|
| HBD |
4
|
| Ro5 violations |
3
|
| Druglikeness |
-7,1562
|
| DrugScore |
5,83043601228222E-02
|
| Mutagenic |
low
|
| Tumorigenic |
none
|
| 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 |
Inhibitor
|
| Renal Organic Cation Transporter |
Non-inhibitor
|
| Aqueous solubility |
-3,5101
|
| Caco-2 Permeability 2 |
0,7929
|
| Subcellular localization |
Mitochondria
|
| CYP450 2C9 Substrate |
Non-substrate
|
| CYP450 2D6 Substrate |
Non-substrate
|
| CYP450 3A4 Substrate |
Substrate
|
| CYP450 1A2 Inhibitor |
Inhibitor
|
| CYP450 2C9 Inhibitor |
Non-inhibitor
|
| CYP450 2D6 Inhibitor |
Non-inhibitor
|
| CYP450 2C19 Inhibitor |
Inhibitor
|
| CYP450 3A4 Inhibitor |
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 |
Inhibitor
|
| AMES Toxicity |
Non AMES toxic
|
| Carcinogens |
Non-carcinogens
|
| Fish Toxicity |
High FHMT
|
| Fish Toxicity (pLC50, mg/L) |
1,2082
|
| Tetrahymena Pyriformis Toxicity |
High TPT
|
| Tetrahymena Pyriformis Toxicity (pIGC50, ug/L) |
0,5067
|
| Honey Bee Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity (LD50, mol/kg) |
2,6407
|
| Carcinogenicity (Three-class) |
Non-required
|
