| PUBCHEM ID |
72205932
|
| UNII |
662X0VFR9L
|
| Preferred Term |
PASIREOTIDE ACETATE
|
| CAS |
396091-76-2
|
| INCHIKEY |
WFKFNBBHVLMWQH-QKXVGOHISA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
NCCCC[C@@H](C(N[C@@H](Cc(cc1)ccc1OCc1ccccc1)C(N[C@@H](Cc1ccccc1)C(N(C[C@@H](C1)OC(NCCN)=O)[C@@H]1C(N[C@@H](c1ccccc1)C(N[C@@H]1Cc2c[nH]c3c2cccc3)=O)=O)=O)=O)=O)NC1=O
|
| Total Surface Area |
802,44
|
| Relative PSA |
0,28428
|
| TPSA |
281,2
|
| cLogS |
-7,849
|
| MW |
1047,22
|
| cLogP |
2,409
|
| H-Acceptors |
19
|
| H-Donors |
9
|
| Ro5 violations |
3
|
| Druglikeness |
-11,089
|
| DrugScore |
0,127426305681043
|
| 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 |
-0,2808
|
| 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 |
Substrate
|
| CYP450 1A2 Inhibitor |
Non-inhibitor
|
| CYP450 2C9 Inhibitor |
Non-inhibitor
|
| CYP450 2D6 Inhibitor |
Non-inhibitor
|
| CYP450 2C19 Inhibitor |
Inhibitor
|
| CYP450 3A4 Inhibitor |
Inhibitor
|
| CYP Inhibitory Promiscuity |
High CYP Inhibitory Promiscuity
|
| Human Ether-a-go-go-Related Gene Inhibition I |
Weak inhibitor
|
| Human Ether-a-go-go-Related Gene Inhibition II |
Inhibitor
|
| AMES Toxicity |
Non AMES toxic
|
| Carcinogens |
Non-carcinogens
|
| Fish Toxicity I |
High FHMT
|
| Fish Toxicity II |
1,3928
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,2775
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,4609
|
| Carcinogenicity (Three-class) |
Non-required
|
