| Molecule Name |
DB04036
|
| DrugBank Groups |
Experimental
|
| Cluster No |
63
|
| Smiles |
S(S)CCN=C(O)CCN=C(O)C(O)C(COP(=O)(OP(=O)(OCC3(OC(N2(C1(=NC=NC(=C1N=C2)N)))C(C3OP(=O)(O)O)O))O)O)(C)C
|
| Download |
mol2, pdbqt
|
| TPSA |
519,75
|
| Non-H Atoms |
49
|
| Non-C/H Atoms |
28
|
| Metal-Atoms |
0
|
| Electronegative Atoms |
28
|
| Stereo Centers |
7
|
| Rotatable Bonds |
19
|
| Rings Closures |
3
|
| Small Rings |
3
|
| Aromatic Rings |
2
|
| Aromatic Atoms |
9
|
| sp3-Atoms |
32
|
| Symmetric atoms |
2
|
| cLogS |
4,745
|
| MW |
799,604
|
| cLogP |
-9,1538
|
| HBA |
23
|
| HBD |
9
|
| Ro5 violations |
3
|
| Druglikeness |
-30,173
|
| DrugScore |
7,39216696642644E-02
|
| Mutagenic |
high
|
| Tumorigenic |
high
|
| Reproductive Effective |
low
|
| 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 |
-3,2659
|
| Caco-2 Permeability 2 |
-0,5482
|
| 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 |
Non-inhibitor
|
| AMES Toxicity |
Non AMES toxic
|
| Carcinogens |
Non-carcinogens
|
| Fish Toxicity |
High FHMT
|
| Fish Toxicity (pLC50, mg/L) |
1,4332
|
| Tetrahymena Pyriformis Toxicity |
High TPT
|
| Tetrahymena Pyriformis Toxicity (pIGC50, ug/L) |
0,4989
|
| Honey Bee Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity (LD50, mol/kg) |
2,639
|
| Carcinogenicity (Three-class) |
Non-required
|
