| Molecule Name |
DB04796
|
| DrugBank Groups |
Experimental
|
| Cluster No |
1360
|
| Smiles |
OC(C#CCC(C3(C2(C(C(=CC=C1(CC(O)CC(C1)O))CCC2)CC3)(C)))C)(C)C
|
| Download |
mol2, pdbqt
|
| TPSA |
327,47
|
| Non-H Atoms |
29
|
| Non-C/H Atoms |
3
|
| Metal-Atoms |
0
|
| Electronegative Atoms |
3
|
| Stereo Centers |
6
|
| Rotatable Bonds |
4
|
| Rings Closures |
3
|
| Small Rings |
3
|
| Aromatic Rings |
0
|
| Aromatic Atoms |
0
|
| sp3-Atoms |
23
|
| Symmetric atoms |
4
|
| cLogS |
-6,729
|
| MW |
400,601
|
| cLogP |
5,3537
|
| HBA |
3
|
| HBD |
3
|
| Ro5 violations |
1
|
| Druglikeness |
-6,6951
|
| DrugScore |
0,179747780080481
|
| 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 |
-4,2248
|
| Caco-2 Permeability 2 |
1,1711
|
| 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 |
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) |
0,3128
|
| Tetrahymena Pyriformis Toxicity |
High TPT
|
| Tetrahymena Pyriformis Toxicity (pIGC50, ug/L) |
1,0085
|
| Honey Bee Toxicity |
High HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
I
|
| Rat Acute Toxicity (LD50, mol/kg) |
4,3334
|
| Carcinogenicity (Three-class) |
Non-required
|
