| PUBCHEM ID |
91810664
|
| UNII |
9W5677JKDA
|
| Preferred Term |
CIBINETIDE
|
| CAS |
1208243-50-8
|
| INCHIKEY |
WZTIQQBMSJTRBR-WYKNNRPVSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CC(C)C[C@@H](C(N[C@@H](CC(N)=O)C(N[C@@H](CO)C(N[C@@H](CO)C(O)=O)=O)=O)=O)NC([C@H](C)NC([C@H](CCCN=C(N)N)NC([C@H](CCC(O)=O)NC([C@H](CC(C)C)NC([C@H](CCC(N)=O)NC([C@H](CCC(O)=O)NC([C@H](CC1)NC1=O)=O)=O)=O)=O)=O)=O)=O
|
| Total Surface Area |
942,82
|
| Relative PSA |
0,50146
|
| TPSA |
623,04
|
| cLogS |
-3,178
|
| MW |
1257,32
|
| cLogP |
-10,083
|
| H-Acceptors |
37
|
| H-Donors |
20
|
| Ro5 violations |
3
|
| Druglikeness |
0,91562
|
| DrugScore |
0,398757293790073
|
| 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 |
-0,5977
|
| 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 |
Non AMES toxic
|
| Carcinogens |
Non-carcinogens
|
| Fish Toxicity I |
Low FHMT
|
| Fish Toxicity II |
2,0416
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,1272
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,5795
|
| Carcinogenicity (Three-class) |
Non-required
|
