| Molecule Name |
DB06219
|
| DrugBank Groups |
Approved
|
| Cluster No |
214
|
| Smiles |
ClC2(=C(O)C=C3(OC1(=C(O)C=CC(=C1)C(NC)C(NC9(C(NC(C2=C3)C(=O)NC8(C(=O)NC4(C(=O)NC(C(=O)NC(C(=O)NCCCN(C)C)C=7(C(C=5(C=C4C=CC=5O))=C(OC6(OC(C(O)C(C6O)O)CO))C=C(O)C=7))C(O)C%13(=CC(=C(OC=%11(C=C8C=C(OC%10(=CC=C(C9)C=C%10))C=%11OC%12(OC(C(=O)O)C(O)C(C%12NC(=O)
|
| Download |
mol2, pdbqt
|
| TPSA |
572,51
|
| Non-H Atoms |
128
|
| Non-C/H Atoms |
40
|
| Metal-Atoms |
0
|
| Electronegative Atoms |
40
|
| Stereo Centers |
18
|
| Rotatable Bonds |
22
|
| Rings Closures |
13
|
| Small Rings |
9
|
| Aromatic Rings |
7
|
| Aromatic Atoms |
42
|
| sp3-Atoms |
58
|
| Symmetric atoms |
4
|
| cLogS |
-13,126
|
| MW |
1816,71
|
| cLogP |
-1,8066
|
| HBA |
38
|
| HBD |
21
|
| Ro5 violations |
3
|
| Druglikeness |
-8,2604
|
| DrugScore |
0,125000180596385
|
| 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 |
-3,2972
|
| Caco-2 Permeability 2 |
0,3242
|
| 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 |
Inhibitor
|
| AMES Toxicity |
Non AMES toxic
|
| Carcinogens |
Non-carcinogens
|
| Fish Toxicity |
High FHMT
|
| Fish Toxicity (pLC50, mg/L) |
1,295
|
| Tetrahymena Pyriformis Toxicity |
High TPT
|
| Tetrahymena Pyriformis Toxicity (pIGC50, ug/L) |
0,6004
|
| Honey Bee Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity (LD50, mol/kg) |
2,7256
|
| Carcinogenicity (Three-class) |
Non-required
|
