| PUBCHEM ID |
91809043
|
| UNII |
4TS30VD527
|
| Preferred Term |
LUTEINIZING HORMONE-RELEASING HORMONE MONOACETATE, (6-(3,5-DIMETHOXY-O-METHYL-D-TYROSINE))-
|
| CAS |
82317-93-9
|
| INCHIKEY |
KKOIHWYOLORPLI-OQPFYVBKSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CC(C)C[C@@H](C(N[C@@H](CCCN=C(N)N)C(N(CCC1)[C@@H]1C(NCC(N)=O)=O)=O)=O)NC([C@@H](Cc(cc1OC)cc(OC)c1OC)NC([C@H](Cc(cc1)ccc1O)NC([C@H](CO)NC([C@H](Cc1c[nH]c2c1cccc2)NC([C@H](Cc1cnc[nH]1)NC([C@H](CC1)NC1=O)=O)=O)=O)=O)=O)=O
|
| Total Surface Area |
1030,7
|
| Relative PSA |
0,39062
|
| TPSA |
502,32
|
| cLogS |
-6,282
|
| MW |
1362,51
|
| cLogP |
-3,458
|
| H-Acceptors |
33
|
| H-Donors |
16
|
| Ro5 violations |
3
|
| Druglikeness |
11,192
|
| DrugScore |
0,304277847012712
|
| 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 |
-0,2154
|
| 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 |
1,4242
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,48
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,564
|
| Carcinogenicity (Three-class) |
Non-required
|
