| PUBCHEM ID |
90479063
|
| UNII |
5TW8GFA08F
|
| Preferred Term |
ALAZOPEPTIN MONOHYDRATE
|
| CAS |
1397-85-9
|
| INCHIKEY |
KRLKZYOGLWBFIT-QNTKWALQSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
C=CCN[C@@H](CC/C(/O)=C/N#N)C(N[C@@H](CC/C(/O)=C/N#N)C(O)=O)=O
|
| Total Surface Area |
299,47
|
| Relative PSA |
0,47597
|
| TPSA |
214,05
|
| cLogS |
-2,104
|
| MW |
366,377
|
| cLogP |
-1,9891
|
| H-Acceptors |
11
|
| H-Donors |
5
|
| Ro5 violations |
1
|
| Druglikeness |
-10,661
|
| DrugScore |
0,171240607586818
|
| Mutagenic |
low
|
| Tumorigenic |
low
|
| Reproductive Effective |
none
|
| Irritant |
high
|
| Blood-Brain Barrier |
BBB+
|
| Human Intestinal Absorption |
HIA+
|
| Caco-2 Permeability I |
Caco2-
|
| Caco-2 Permeability II |
0,0874
|
| P-glycoprotein Substrate |
Substrate
|
| P-glycoprotein Inhibitor I |
Non-inhibitor
|
| P-glycoprotein Inhibitor II |
Non-inhibitor
|
| Renal Organic Cation Transporter |
Non-inhibitor
|
| Subcellular localization |
Mitochondria
|
| CYP450 2C9 Substrate |
Non-substrate
|
| CYP450 2D6 Substrate |
Non-substrate
|
| CYP450 3A4 Substrate |
Non-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 |
Low CYP Inhibitory Promiscuity
|
| Human Ether-a-go-go-Related Gene Inhibition I |
Weak inhibitor
|
| Human Ether-a-go-go-Related Gene Inhibition II |
Non-inhibitor
|
| AMES Toxicity |
AMES toxic
|
| Carcinogens |
Non-carcinogens
|
| Fish Toxicity I |
High FHMT
|
| Fish Toxicity II |
1,619
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
-0,2273
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,2809
|
| Carcinogenicity (Three-class) |
Non-required
|
