| Molecule Name |
DB06206
|
| DrugBank Groups |
Approved
|
| Cluster No |
890
|
| Smiles |
S(CC1(OC2(OC9(C(O)C(O)C(OC8(C(O)C(O)C(OC7(C(O)C(O)C(OC6(C(O)C(C(OC5(C(OC(OC4(C(OC(OC3(C(OC(OC1C(O)C2O)C(O)C3(O))CSCCC(=O)O))C(O)C4(O))CSCCC(=O)O))C(O)C5(O))CSCCC(=O)O))OC6CSCCC(=O)O)O))OC7CSCCC(=O)O))OC8CSCCC(=O)O))OC9CSCCC(=O)O))))CCC(=O)O
|
| Download |
mol2, pdbqt
|
| TPSA |
972,16
|
| Non-H Atoms |
128
|
| Non-C/H Atoms |
56
|
| Metal-Atoms |
0
|
| Electronegative Atoms |
56
|
| Stereo Centers |
40
|
| Rotatable Bonds |
40
|
| Rings Closures |
9
|
| Small Rings |
8
|
| Aromatic Rings |
0
|
| Aromatic Atoms |
0
|
| sp3-Atoms |
112
|
| Symmetric atoms |
112
|
| cLogS |
-5,002
|
| MW |
2002,16
|
| cLogP |
-8,6888
|
| HBA |
48
|
| HBD |
24
|
| Ro5 violations |
3
|
| Druglikeness |
-2,4293
|
| DrugScore |
0,162090696144968
|
| Mutagenic |
none
|
| Tumorigenic |
none
|
| Reproductive Effective |
none
|
| 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 |
-1,6847
|
| Caco-2 Permeability 2 |
-0,1112
|
| Subcellular localization |
Mitochondria
|
| CYP450 2C9 Substrate |
Non-substrate
|
| CYP450 2D6 Substrate |
Non-substrate
|
| CYP450 3A4 Substrate |
Non-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) |
2,1397
|
| Tetrahymena Pyriformis Toxicity |
High TPT
|
| Tetrahymena Pyriformis Toxicity (pIGC50, ug/L) |
-0,1453
|
| Honey Bee Toxicity |
High HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity (LD50, mol/kg) |
2,2017
|
| Carcinogenicity (Three-class) |
Non-required
|
