Molecule Name |
DB00219
|
DrugBank Groups |
Approved
|
Cluster No |
85
|
Smiles |
O=C(OCCN(CC)(CC)C)C(O)(C1(=CC=CC=C1))C2(CCCCC2)
|
Download |
mol2, pdbqt
|
TPSA |
49,77
|
Non-H Atoms |
25
|
Non-C/H Atoms |
4
|
Metal-Atoms |
0
|
Electronegative Atoms |
4
|
Stereo Centers |
1
|
Rotatable Bonds |
9
|
Rings Closures |
2
|
Small Rings |
2
|
Aromatic Rings |
1
|
Aromatic Atoms |
6
|
sp3-Atoms |
17
|
Symmetric atoms |
6
|
cLogS |
-2,672
|
MW |
348,505
|
cLogP |
1,9556
|
HBA |
4
|
HBD |
1
|
Ro5 violations |
0
|
Druglikeness |
8,4984
|
DrugScore |
0,521132553054067
|
Mutagenic |
none
|
Tumorigenic |
none
|
Reproductive Effective |
none
|
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 |
Inhibitor
|
Aqueous solubility |
-3,1493
|
Caco-2 Permeability 2 |
1,1505
|
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 |
Non-inhibitor
|
CYP450 2D6 Inhibitor |
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) |
1,6269
|
Tetrahymena Pyriformis Toxicity |
High TPT
|
Tetrahymena Pyriformis Toxicity (pIGC50, ug/L) |
1,0051
|
Honey Bee Toxicity |
Low HBT
|
Biodegradation |
Not ready biodegradable
|
Acute Oral Toxicity |
III
|
Rat Acute Toxicity (LD50, mol/kg) |
2,8141
|
Carcinogenicity (Three-class) |
Non-required
|