| PUBCHEM ID |
66550842
|
| UNII |
7U4JQA48TT
|
| Preferred Term |
MUDELTA
|
| CAS |
864825-13-8
|
| INCHIKEY |
YFUUQKJOCLQHMZ-ISJKLOBTSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
C[C@@H](c1ncc(-c2ccccc2)[nH]1)N(Cc(cc1)cc(C(O)=O)c1OC)C([C@H](Cc(c(C)c1)c(C)cc1C(N)=O)N)=O
|
| Total Surface Area |
439,37
|
| Relative PSA |
0,27601
|
| TPSA |
164,63
|
| cLogS |
-4,573
|
| MW |
569,66
|
| cLogP |
0,6136
|
| H-Acceptors |
10
|
| H-Donors |
4
|
| Ro5 violations |
1
|
| Druglikeness |
2,0141
|
| DrugScore |
0,488848770569876
|
| Mutagenic |
none
|
| Tumorigenic |
none
|
| Reproductive Effective |
none
|
| Irritant |
none
|
| Blood-Brain Barrier |
BBB-
|
| Human Intestinal Absorption |
HIA+
|
| Caco-2 Permeability I |
Caco2-
|
| Caco-2 Permeability II |
0,3522
|
| P-glycoprotein Substrate |
Substrate
|
| P-glycoprotein Inhibitor I |
Non-inhibitor
|
| P-glycoprotein Inhibitor II |
Inhibitor
|
| Renal Organic Cation Transporter |
Non-inhibitor
|
| 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 |
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 |
Non AMES toxic
|
| Carcinogens |
Non-carcinogens
|
| Fish Toxicity I |
High FHMT
|
| Fish Toxicity II |
1,2943
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,4369
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,6439
|
| Carcinogenicity (Three-class) |
Non-required
|
