Molecule Name |
DB00220
|
DrugBank Groups |
Approved
|
Cluster No |
86
|
Smiles |
S(C1(=CC=CC=C1))CC(NC(=O)C2(=C(C(O)=CC=C2)C))C(O)CN3(C(C(=O)NC(C)(C)C)CC4(CCCCC4(C3)))
|
Download |
mol2, pdbqt
|
TPSA |
127,2
|
Non-H Atoms |
40
|
Non-C/H Atoms |
8
|
Metal-Atoms |
0
|
Electronegative Atoms |
8
|
Stereo Centers |
5
|
Rotatable Bonds |
10
|
Rings Closures |
4
|
Small Rings |
4
|
Aromatic Rings |
2
|
Aromatic Atoms |
12
|
sp3-Atoms |
22
|
Symmetric atoms |
4
|
cLogS |
-5,587
|
MW |
567,792
|
cLogP |
4,4556
|
HBA |
7
|
HBD |
4
|
Ro5 violations |
1
|
Druglikeness |
0,6687
|
DrugScore |
0,30078377805643
|
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 |
Inhibitor
|
P-glycoprotein Inhibitor 2 |
Inhibitor
|
Renal Organic Cation Transporter |
Non-inhibitor
|
Aqueous solubility |
-3,4987
|
Caco-2 Permeability 2 |
0,5638
|
Subcellular localization |
Mitochondria
|
CYP450 2C9 Substrate |
Non-substrate
|
CYP450 2D6 Substrate |
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 |
Low 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 |
Non AMES toxic
|
Carcinogens |
Non-carcinogens
|
Fish Toxicity |
High FHMT
|
Fish Toxicity (pLC50, mg/L) |
1,4011
|
Tetrahymena Pyriformis Toxicity |
High TPT
|
Tetrahymena Pyriformis Toxicity (pIGC50, ug/L) |
0,3431
|
Honey Bee Toxicity |
Low HBT
|
Biodegradation |
Not ready biodegradable
|
Acute Oral Toxicity |
III
|
Rat Acute Toxicity (LD50, mol/kg) |
2,4704
|
Carcinogenicity (Three-class) |
Non-required
|