| PUBCHEM ID |
71587562
|
| UNII |
3LCV6MB85B
|
| Preferred Term |
N8-(3-(DIMETHYLAMINO)PROPYL)-N1-ETHYL-6-(2-PROPENYL)-ERGOLINE-1,8-DICARBOXAMIDE, (8.BETA.)-
|
| CAS |
166533-36-4
|
| INCHIKEY |
IRQIOIBAVPLXLF-KJXAQDMKSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CCNC(n(cc1C[C@@H]([C@H]2C3)N(CC=C)C[C@H]3C(NCCCN(C)C)=O)c3c1c2ccc3)=O
|
| Total Surface Area |
357,98
|
| Relative PSA |
0,1759
|
| TPSA |
69,61
|
| cLogS |
-3,375
|
| MW |
451,613
|
| cLogP |
3,0096
|
| H-Acceptors |
7
|
| H-Donors |
2
|
| Ro5 violations |
0
|
| Druglikeness |
6,4508
|
| DrugScore |
0,424368502265375
|
| Mutagenic |
none
|
| Tumorigenic |
none
|
| Reproductive Effective |
high
|
| Irritant |
none
|
| Blood-Brain Barrier |
BBB+
|
| Human Intestinal Absorption |
HIA+
|
| Caco-2 Permeability I |
Caco2-
|
| Caco-2 Permeability II |
0,7414
|
| P-glycoprotein Substrate |
Substrate
|
| P-glycoprotein Inhibitor I |
Inhibitor
|
| P-glycoprotein Inhibitor II |
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 |
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 |
1,3374
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,556
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,8712
|
| Carcinogenicity (Three-class) |
Non-required
|
