| Molecule Name |
DB02975
|
| DrugBank Groups |
Experimental
|
| Cluster No |
837
|
| Smiles |
S1(C4(=NC(=C1COC)C(O)=NCC(O)=NC(C=2(SC=C(N=2)C=3(SC=C(N=3)C7(=C(C6(=NC(C(=NC(C5(=NC(C(=NC4C(C)C)O)=C(S5)C))CC(O)=NC)O)=CS6))C=CC(=N7)C=8(SC=C(N=8)C=9(OCC(N=9)C(=O)N%10(C(C(O)=N)CCC%10)))))))C(O)C%11(=CC=CC=C%11)))
|
| Download |
mol2, pdbqt
|
| TPSA |
913,79
|
| Non-H Atoms |
87
|
| Non-C/H Atoms |
31
|
| Metal-Atoms |
0
|
| Electronegative Atoms |
31
|
| Stereo Centers |
6
|
| Rotatable Bonds |
11
|
| Rings Closures |
11
|
| Small Rings |
10
|
| Aromatic Rings |
8
|
| Aromatic Atoms |
42
|
| sp3-Atoms |
28
|
| Symmetric atoms |
3
|
| cLogS |
-3,915
|
| MW |
1290,54
|
| cLogP |
1,8105
|
| HBA |
25
|
| HBD |
8
|
| Ro5 violations |
3
|
| Druglikeness |
4,4626
|
| DrugScore |
0,425809339388868
|
| 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 |
Inhibitor
|
| P-glycoprotein Inhibitor 2 |
Inhibitor
|
| Renal Organic Cation Transporter |
Non-inhibitor
|
| Aqueous solubility |
-3,006
|
| Caco-2 Permeability 2 |
0,5725
|
| 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 |
Low 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) |
1,2952
|
| Tetrahymena Pyriformis Toxicity |
High TPT
|
| Tetrahymena Pyriformis Toxicity (pIGC50, ug/L) |
0,5802
|
| Honey Bee Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity (LD50, mol/kg) |
2,5803
|
| Carcinogenicity (Three-class) |
Non-required
|
