Molecule Name |
DB09136
|
DrugBank Groups |
Approved
|
Cluster No |
1109
|
Smiles |
S(=O)(=O)(O)C3(=C(C(=C1(C=CC(=N(CC)CC)C=C1))C2(=CC=C(N(CC)CC)C=C2))C=C(S(=O)(=O)O)C=C3)
|
Download |
mol2, pdbqt
|
TPSA |
141,1
|
Non-H Atoms |
37
|
Non-C/H Atoms |
10
|
Metal-Atoms |
0
|
Electronegative Atoms |
10
|
Stereo Centers |
0
|
Rotatable Bonds |
9
|
Rings Closures |
3
|
Small Rings |
3
|
Aromatic Rings |
2
|
Aromatic Atoms |
12
|
sp3-Atoms |
12
|
Symmetric atoms |
10
|
cLogS |
-1,849
|
MW |
545,699
|
cLogP |
-0,2267
|
HBA |
8
|
HBD |
2
|
Ro5 violations |
1
|
Druglikeness |
-12,975
|
DrugScore |
5,76557412370982E-02
|
Mutagenic |
high
|
Tumorigenic |
low
|
Reproductive Effective |
high
|
Irritant |
high
|
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 |
-3,7977
|
Caco-2 Permeability 2 |
0,156
|
Subcellular localization |
Plasma membrane
|
CYP450 2C9 Substrate |
Non-substrate
|
CYP450 2D6 Substrate |
Non-substrate
|
CYP450 3A4 Substrate |
Non-substrate
|
CYP450 1A2 Inhibitor |
Non-inhibitor
|
CYP450 2C9 Inhibitor |
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 |
AMES toxic
|
Carcinogens |
Carcinogens
|
Fish Toxicity |
High FHMT
|
Fish Toxicity (pLC50, mg/L) |
1,2389
|
Tetrahymena Pyriformis Toxicity |
High TPT
|
Tetrahymena Pyriformis Toxicity (pIGC50, ug/L) |
0,4572
|
Honey Bee Toxicity |
Low HBT
|
Biodegradation |
Not ready biodegradable
|
Acute Oral Toxicity |
III
|
Rat Acute Toxicity (LD50, mol/kg) |
2,4211
|
Carcinogenicity (Three-class) |
Non-required
|