| PUBCHEM ID |
119026008
|
| UNII |
57260IZ3QU
|
| Preferred Term |
EDOTREOTIDE GALLIUM
|
| CAS |
|
| INCHIKEY |
PZBPHYLKIMOZPR-QEKUIBODSA-K
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
C[C@@H]([C@@H](CO)NC([C@H](CSSC[C@@H](C(N[C@@H](Cc(cc1)ccc1O)C(N[C@H](Cc1c[nH]c2c1cccc2)C(N[C@@H](CCCCN)C(N[C@H]1[C@H](C)O)=O)=O)=O)=O)NC([C@@H](Cc2ccccc2)NC(CN2CCN(CC(O)=O)CCN(CC(O)=O)CCN(CC(O)=O)CC2)=O)=O)NC1=O)=O)O
|
| Total Surface Area |
1058,3
|
| Relative PSA |
0,38295
|
| TPSA |
530,99
|
| cLogS |
-3,105
|
| MW |
1421,66
|
| cLogP |
-11,612
|
| H-Acceptors |
32
|
| H-Donors |
17
|
| Ro5 violations |
3
|
| Druglikeness |
-2,6169
|
| DrugScore |
0,249572454567681
|
| 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 |
-0,2539
|
| P-glycoprotein Substrate |
Substrate
|
| P-glycoprotein Inhibitor I |
Non-inhibitor
|
| P-glycoprotein Inhibitor II |
Non-inhibitor
|
| Renal Organic Cation Transporter |
Non-inhibitor
|
| Subcellular localization |
Nucleus
|
| 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 |
Inhibitor
|
| AMES Toxicity |
Non AMES toxic
|
| Carcinogens |
Non-carcinogens
|
| Fish Toxicity I |
High FHMT
|
| Fish Toxicity II |
1,405
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,3477
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,8148
|
| Carcinogenicity (Three-class) |
Non-required
|
