| Molecule Name |
DB04353
|
| DrugBank Groups |
Experimental
|
| Cluster No |
1405
|
| Smiles |
O=C(C(N=C(OC(C)(C)C)O)CC1(=CC=CC=C1))CC(C(O)=NC(C(O)=NC(C(O)=N)CC2(=CC=CC=C2))CCC(O)=N)CC3(=CC=CC=C3)
|
| Download |
mol2, pdbqt
|
| TPSA |
541,56
|
| Non-H Atoms |
50
|
| Non-C/H Atoms |
12
|
| Metal-Atoms |
0
|
| Electronegative Atoms |
12
|
| Stereo Centers |
4
|
| Rotatable Bonds |
20
|
| Rings Closures |
3
|
| Small Rings |
3
|
| Aromatic Rings |
3
|
| Aromatic Atoms |
18
|
| sp3-Atoms |
20
|
| Symmetric atoms |
8
|
| cLogS |
-4,59
|
| MW |
685,819
|
| cLogP |
3,5861
|
| HBA |
12
|
| HBD |
7
|
| Ro5 violations |
3
|
| Druglikeness |
-11,118
|
| DrugScore |
0,198096776108178
|
| Mutagenic |
none
|
| 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 |
Non-inhibitor
|
| P-glycoprotein Inhibitor 2 |
Inhibitor
|
| Renal Organic Cation Transporter |
Non-inhibitor
|
| Aqueous solubility |
-3,6277
|
| Caco-2 Permeability 2 |
0,334
|
| 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 |
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 |
Non-carcinogens
|
| Fish Toxicity |
High FHMT
|
| Fish Toxicity (pLC50, mg/L) |
1,1713
|
| Tetrahymena Pyriformis Toxicity |
High TPT
|
| Tetrahymena Pyriformis Toxicity (pIGC50, ug/L) |
0,5355
|
| Honey Bee Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity (LD50, mol/kg) |
2,6809
|
| Carcinogenicity (Three-class) |
Non-required
|
