| PUBCHEM ID |
87665603
|
| UNII |
0P5DNO7CEF
|
| Preferred Term |
ATOSIBAN ACETATE
|
| CAS |
914453-95-5
|
| INCHIKEY |
SVDWBHHCPXTODI-QIWYXCRTSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CC[C@H](C)[C@@H](C(N[C@@H]([C@@H](C)O)C(N[C@@H](CC(N)=O)C(N[C@@H](CSSCCC(N[C@@H]1Cc(cc2)ccc2OCC)=O)C(N(CCC2)[C@@H]2C(N[C@@H](CCCN)C(NCC(N)=O)=O)=O)=O)=O)=O)=O)NC1=O
|
| Total Surface Area |
745,35
|
| Relative PSA |
0,42673
|
| TPSA |
416,27
|
| cLogS |
-4,415
|
| MW |
994,202
|
| cLogP |
-3,3043
|
| H-Acceptors |
23
|
| H-Donors |
11
|
| Ro5 violations |
3
|
| Druglikeness |
6,6671
|
| DrugScore |
0,411329997594734
|
| 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 |
0,0503
|
| 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 |
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 |
1,6368
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,326
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
I
|
| Rat Acute Toxicity |
3,4039
|
| Carcinogenicity (Three-class) |
Non-required
|
