| PUBCHEM ID |
121231432
|
| UNII |
97H81B3QY8
|
| Preferred Term |
6-(3-(9-ANTHRACENYL)-D-ALANINE)-LUTEINIZING HORMONE-RELEASING FACTOR (PIG), MONOACETATE
|
| CAS |
82318-04-5
|
| INCHIKEY |
IFWUVPMBRVUBKX-IWMYBUNZSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CC(C)C[C@@H](C(N[C@@H](CCCNC(N)=N)C(N(CCC1)[C@@H]1C(NCC(N)=O)=O)=O)=O)NC([C@@H](Cc1c(cccc2)c2cc2ccccc12)NC([C@H](Cc(cc1)ccc1O)NC([C@H](CO)NC([C@H](Cc1c[nH]c2c1cccc2)NC([C@H](Cc1c[nH]cn1)NC([C@H](CC1)NC1=O)=O)=O)=O)=O)=O)=O
|
| Total Surface Area |
1033,4
|
| Relative PSA |
0,36084
|
| TPSA |
472,13
|
| cLogS |
-8,48
|
| MW |
1372,55
|
| cLogP |
-1,0331
|
| H-Acceptors |
30
|
| H-Donors |
17
|
| Ro5 violations |
3
|
| Druglikeness |
11,945
|
| DrugScore |
5,55487534281453E-02
|
| Mutagenic |
high
|
| Tumorigenic |
high
|
| Reproductive Effective |
none
|
| Irritant |
high
|
| Blood-Brain Barrier |
BBB-
|
| Human Intestinal Absorption |
HIA+
|
| Caco-2 Permeability I |
Caco2-
|
| Caco-2 Permeability II |
-0,521
|
| 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 |
1,4977
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,4256
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,6799
|
| Carcinogenicity (Three-class) |
Non-required
|
