| Molecule Name |
DB00115
|
| DrugBank Groups |
Approved
|
| Cluster No |
5
|
| Smiles |
[Co-]1245(N=%10(C%11(=CC%12(=N1C(=C(C)C3(=N2C(C(CC(=O)N)(C)C3CCC(=O)N)(C)C9(N4C(C(CCC(=O)NCC(C)OP(OC8(C(C(N7(C=N5C6(=C7(C=C(C)C(=C6)C))))OC8(CO))O))(=O)O)(C)C9CC(=O)N)=C(C=%10C(CCC(=O)N)C%11(C)C)C)))C(CC(=O)N)(C)C%12CCC(=O)N))))(C#N)
|
| Download |
mol2, pdbqt
|
| TPSA |
476,87
|
| Non-H Atoms |
93
|
| Non-C/H Atoms |
30
|
| Metal-Atoms |
1
|
| Electronegative Atoms |
29
|
| Stereo Centers |
15
|
| Rotatable Bonds |
16
|
| Rings Closures |
12
|
| Small Rings |
11
|
| Aromatic Rings |
2
|
| Aromatic Atoms |
9
|
| sp3-Atoms |
46
|
| Symmetric atoms |
1
|
| cLogS |
-8,956
|
| MW |
1356,39
|
| cLogP |
-1,8027
|
| HBA |
28
|
| HBD |
10
|
| Ro5 violations |
3
|
| Druglikeness |
-30,202
|
| DrugScore |
0,127281241984075
|
| 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 |
Non-inhibitor
|
| Renal Organic Cation Transporter |
Non-inhibitor
|
| Aqueous solubility |
-3,3475
|
| Caco-2 Permeability 2 |
0,0051
|
| 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 |
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) |
1,2452
|
| Tetrahymena Pyriformis Toxicity |
High TPT
|
| Tetrahymena Pyriformis Toxicity (pIGC50, ug/L) |
0,5835
|
| Honey Bee Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity (LD50, mol/kg) |
2,6929
|
| Carcinogenicity (Three-class) |
Non-required
|
