| PUBCHEM ID |
91668166
|
| UNII |
Z6G1W1L2KQ
|
| Preferred Term |
Y-90 DOTA-LANREOTIDE
|
| CAS |
213187-51-0
|
| INCHIKEY |
HWJGMDVDCJAKEI-YZDGAQAWSA-K
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CC(C)[C@@H](C(N[C@@H](CSSC[C@H](C(N[C@@H](Cc(cc1)ccc1O)C(N[C@H](Cc1c[nH]c2c1cccc2)C(N[C@H]1CCCCN)=O)=O)=O)NC([C@@H](Cc2cc3ccccc3cc2)NC(CN2CCN(CC(O)=O)CCN(CC(O)=O)CCN(CC(O)=O)CC2)=O)=O)C(N[C@@H]([C@@H](C)O)C(N)=O)=O)=O)NC1=O
|
| Total Surface Area |
1104,9
|
| Relative PSA |
0,36868
|
| TPSA |
533,62
|
| cLogS |
-5,328
|
| MW |
1482,74
|
| cLogP |
-9,9244
|
| H-Acceptors |
32
|
| H-Donors |
16
|
| Ro5 violations |
3
|
| Druglikeness |
-3,1506
|
| DrugScore |
0,184625253218824
|
| 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 |
-0,2024
|
| 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 |
Inhibitor
|
| AMES Toxicity |
Non AMES toxic
|
| Carcinogens |
Non-carcinogens
|
| Fish Toxicity I |
High FHMT
|
| Fish Toxicity II |
1,382
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,3583
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
3,0994
|
| Carcinogenicity (Three-class) |
Non-required
|
