| Molecule Name |
DB01167
|
| DrugBank Groups |
Approved
|
| Cluster No |
687
|
| Smiles |
ClC1(=C(C=CC(=C1)Cl)C6(OC(COC5(=CC=C(N4(CCN(C3(=CC=C(N2(C(=O)N(C(CC)C)N=C2))C=C3))CC4))C=C5))CO6)(CN7(N=CN=C7)))
|
| Download |
mol2, pdbqt
|
| TPSA |
100,79
|
| Non-H Atoms |
49
|
| Non-C/H Atoms |
14
|
| Metal-Atoms |
0
|
| Electronegative Atoms |
14
|
| Stereo Centers |
3
|
| Rotatable Bonds |
11
|
| Rings Closures |
7
|
| Small Rings |
7
|
| Aromatic Rings |
4
|
| Aromatic Atoms |
23
|
| sp3-Atoms |
16
|
| Symmetric atoms |
6
|
| cLogS |
-7,305
|
| MW |
705,645
|
| cLogP |
5,1512
|
| HBA |
12
|
| HBD |
0
|
| Ro5 violations |
3
|
| Druglikeness |
7,616
|
| DrugScore |
7,73610696680844E-02
|
| Mutagenic |
high
|
| Tumorigenic |
high
|
| Reproductive Effective |
none
|
| Irritant |
none
|
| Blood-Brain Barrier |
BBB-
|
| Human Intestinal Absorption |
HIA+
|
| Caco-2 Permeability |
Caco2+
|
| P-glycoprotein Substrate |
Substrate
|
| P-glycoprotein Inhibitor |
Inhibitor
|
| P-glycoprotein Inhibitor 2 |
Non-inhibitor
|
| Renal Organic Cation Transporter |
Non-inhibitor
|
| Aqueous solubility |
-4,109
|
| Caco-2 Permeability 2 |
1,19
|
| 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 |
Inhibitor
|
| CYP450 2D6 Inhibitor |
Non-inhibitor
|
| CYP450 2C19 Inhibitor |
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 |
Inhibitor
|
| AMES Toxicity |
AMES toxic
|
| Carcinogens |
Non-carcinogens
|
| Fish Toxicity |
High FHMT
|
| Fish Toxicity (pLC50, mg/L) |
1,0712
|
| Tetrahymena Pyriformis Toxicity |
High TPT
|
| Tetrahymena Pyriformis Toxicity (pIGC50, ug/L) |
0,7647
|
| Honey Bee Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
II
|
| Rat Acute Toxicity (LD50, mol/kg) |
3,3118
|
| Carcinogenicity (Three-class) |
Non-required
|
