| Molecule Name |
DB04408
|
| DrugBank Groups |
Experimental
|
| Cluster No |
1429
|
| Smiles |
O=C7(OC(C12(OC1C#CC=C5(C(C#C2)=CC(OC(=O)C3(=C(O)C=CC=4(C3=CC(OC)=CC=4C)))C5OC6(OC(C(O)C(C6NC)O)C))))CO7)
|
| Download |
mol2, pdbqt
|
| TPSA |
478,75
|
| Non-H Atoms |
48
|
| Non-C/H Atoms |
13
|
| Metal-Atoms |
0
|
| Electronegative Atoms |
13
|
| Stereo Centers |
10
|
| Rotatable Bonds |
8
|
| Rings Closures |
7
|
| Small Rings |
6
|
| Aromatic Rings |
2
|
| Aromatic Atoms |
10
|
| sp3-Atoms |
26
|
| Symmetric atoms |
0
|
| cLogS |
-9,287
|
| MW |
659,642
|
| cLogP |
1,9177
|
| HBA |
13
|
| HBD |
4
|
| Ro5 violations |
2
|
| Druglikeness |
-2,0151
|
| DrugScore |
4,80055500434416E-02
|
| Mutagenic |
low
|
| Tumorigenic |
high
|
| Reproductive Effective |
low
|
| Irritant |
low
|
| 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 |
-3,5392
|
| Caco-2 Permeability 2 |
0,3378
|
| 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 |
Inhibitor
|
| CYP Inhibitory Promiscuity |
High 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) |
0,2366
|
| Tetrahymena Pyriformis Toxicity |
High TPT
|
| Tetrahymena Pyriformis Toxicity (pIGC50, ug/L) |
0,7556
|
| Honey Bee Toxicity |
High HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity (LD50, mol/kg) |
2,8474
|
| Carcinogenicity (Three-class) |
Non-required
|
