| PUBCHEM ID |
102445145
|
| UNII |
0238A0DKJ3
|
| Preferred Term |
N-ETHYL-6-METHYL-.ALPHA.-(METHYLSULFONYL)-ERGOLINE-8-PROPANAMIDE, (8.BETA.)-
|
| CAS |
74627-54-6
|
| INCHIKEY |
HGZMXIHVYCKVIV-HYBZBHLBSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CCNC([C@H](C[C@@H](C1)CN(C)[C@@H](Cc2c[nH]3)[C@@H]1c1c2c3ccc1)S(C)(=O)=O)=O
|
| Total Surface Area |
294,1
|
| Relative PSA |
0,24012
|
| TPSA |
90,65
|
| cLogS |
-3,159
|
| MW |
403,545
|
| cLogP |
1,744
|
| H-Acceptors |
6
|
| H-Donors |
2
|
| Ro5 violations |
0
|
| Druglikeness |
8,0057
|
| DrugScore |
0,482881270068434
|
| 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 |
0,6979
|
| P-glycoprotein Substrate |
Substrate
|
| P-glycoprotein Inhibitor I |
Non-inhibitor
|
| P-glycoprotein Inhibitor II |
Non-inhibitor
|
| Renal Organic Cation Transporter |
Non-inhibitor
|
| Subcellular localization |
Lysosome
|
| 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 |
1,6573
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,3755
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,6937
|
| Carcinogenicity (Three-class) |
Non-required
|
