| Molecule Name |
DB02572
|
| DrugBank Groups |
Experimental
|
| Cluster No |
637
|
| Smiles |
O=[N+]([O-])C2(=CC(OC1(OC(C(O)C(C1O)O)CO))=CC(=C2)C(O)=NCCCN8(CCN(CCCNC7(=C(NCCCOCCOCCOCCCN=C(OCC(N)COC(O)=NCCCOCCOCCOCCCNC6(=C(NCCCN5(CCN(CCCN=C(O)C4(=CC(OC3(OC(C(O)C(C3O)O)CO))=CC(=C4)[N+](=O)[O-]))CC5))C(=O)C6=O))O)C(=O)C7=O))CC8))
|
| Download |
mol2, pdbqt
|
| TPSA |
1342,8
|
| Non-H Atoms |
126
|
| Non-C/H Atoms |
47
|
| Metal-Atoms |
0
|
| Electronegative Atoms |
47
|
| Stereo Centers |
11
|
| Rotatable Bonds |
64
|
| Rings Closures |
8
|
| Small Rings |
8
|
| Aromatic Rings |
2
|
| Aromatic Atoms |
12
|
| sp3-Atoms |
86
|
| Symmetric atoms |
4
|
| cLogS |
-3,891
|
| MW |
1794,92
|
| cLogP |
-11,327
|
| HBA |
47
|
| HBD |
17
|
| Ro5 violations |
3
|
| Druglikeness |
-17,51
|
| DrugScore |
0,131395718441873
|
| Mutagenic |
none
|
| Tumorigenic |
none
|
| Reproductive Effective |
none
|
| Irritant |
high
|
| Blood-Brain Barrier |
BBB-
|
| Human Intestinal Absorption |
HIA-
|
| Caco-2 Permeability |
Caco2-
|
| P-glycoprotein Substrate |
Substrate
|
| P-glycoprotein Inhibitor |
Inhibitor
|
| P-glycoprotein Inhibitor 2 |
Non-inhibitor
|
| Renal Organic Cation Transporter |
Non-inhibitor
|
| Aqueous solubility |
-3,0925
|
| Caco-2 Permeability 2 |
-0,0404
|
| 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 |
Strong inhibitor
|
| Human Ether-a-go-go-Related Gene Inhibition 2 |
Inhibitor
|
| AMES Toxicity |
AMES toxic
|
| Carcinogens |
Non-carcinogens
|
| Fish Toxicity |
High FHMT
|
| Fish Toxicity (pLC50, mg/L) |
1,3816
|
| Tetrahymena Pyriformis Toxicity |
High TPT
|
| Tetrahymena Pyriformis Toxicity (pIGC50, ug/L) |
0,5613
|
| Honey Bee Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity (LD50, mol/kg) |
2,6012
|
| Carcinogenicity (Three-class) |
Non-required
|
