| Molecule Name |
DB00970
|
| DrugBank Groups |
Approved
|
| Cluster No |
579
|
| Smiles |
O=C6(OC(C(NC(=O)C1(=C(N)C(=O)C(C)=C5(C1=NC2(=C(C(=CC=C2C(=O)NC3(C(=O)NC(C(=O)N4(C(C(=O)N(C)CC(N(C(C(OC3C)=O)C(C)C)C)=O)CCC4))C(C)C))C)O5))))C(=O)NC(C(=O)N7(CCCC7(C(N(CC(N(C6C(C)C)C)=O)C)=O)))C(C)C)C)
|
| Download |
mol2, pdbqt
|
| TPSA |
355,54
|
| Non-H Atoms |
90
|
| Non-C/H Atoms |
28
|
| Metal-Atoms |
0
|
| Electronegative Atoms |
28
|
| Stereo Centers |
10
|
| Rotatable Bonds |
8
|
| Rings Closures |
7
|
| Small Rings |
5
|
| Aromatic Rings |
1
|
| Aromatic Atoms |
6
|
| sp3-Atoms |
41
|
| Symmetric atoms |
4
|
| cLogS |
-4,323
|
| MW |
1255,43
|
| cLogP |
-0,9435
|
| HBA |
28
|
| HBD |
5
|
| Ro5 violations |
2
|
| Druglikeness |
6,3888
|
| DrugScore |
0,414923090295996
|
| 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 |
-2,9758
|
| Caco-2 Permeability 2 |
0,4966
|
| Subcellular localization |
Nucleus
|
| 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) |
1,1514
|
| Tetrahymena Pyriformis Toxicity |
High TPT
|
| Tetrahymena Pyriformis Toxicity (pIGC50, ug/L) |
0,4739
|
| Honey Bee Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
I
|
| Rat Acute Toxicity (LD50, mol/kg) |
4,3767
|
| Carcinogenicity (Three-class) |
Non-required
|
