| Molecule Name |
DB04911
|
| DrugBank Groups |
Approved
|
| Cluster No |
214
|
| Smiles |
ClC8(=C9(OC6(=C(OC1(OC(C(O)C(C1OC2(OC(C(O)C(C2)(NCC4(=CC=C(C3(=CC=C(Cl)C=C3))C=C4))C)C))O)CO))C=7(OC%13(=C(Cl)C=C(C(OC5(OC(C(O)C(C5)(N)C)C))C%10(C(=O)NC(C(=O)O)C=%12(C(C=%11(C=C(C(NC(C(C(=C6)C=7)NC(=O)C(NC(C(C(C(=C8)C=C9)O)NC(=O)C(NC)CC(C)C)=O)CC(=O)N)=O)
|
| Download |
mol2, pdbqt
|
| TPSA |
560,98
|
| Non-H Atoms |
125
|
| Non-C/H Atoms |
39
|
| Metal-Atoms |
0
|
| Electronegative Atoms |
39
|
| Stereo Centers |
22
|
| Rotatable Bonds |
19
|
| Rings Closures |
13
|
| Small Rings |
10
|
| Aromatic Rings |
7
|
| Aromatic Atoms |
42
|
| sp3-Atoms |
57
|
| Symmetric atoms |
5
|
| cLogS |
-14,274
|
| MW |
1793,12
|
| cLogP |
-4,2651
|
| HBA |
36
|
| HBD |
20
|
| Ro5 violations |
3
|
| Druglikeness |
2,8151
|
| DrugScore |
0,242947133378347
|
| 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 |
-3,5195
|
| Caco-2 Permeability 2 |
0,1571
|
| Subcellular localization |
Lysosome
|
| 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) |
1,2956
|
| Tetrahymena Pyriformis Toxicity |
High TPT
|
| Tetrahymena Pyriformis Toxicity (pIGC50, ug/L) |
0,5808
|
| Honey Bee Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity (LD50, mol/kg) |
2,6222
|
| Carcinogenicity (Three-class) |
Non-required
|
