| PUBCHEM ID |
101427402
|
| UNII |
7LCN9Y84AK
|
| Preferred Term |
ERGOHEPTINE
|
| CAS |
62818-83-1
|
| INCHIKEY |
HKZNHSFLZGICRL-WEYXKJHNSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CC(C)CC[C@@H](C(N(CCC1)[C@@H]1[C@]1(O)O[C@@]2(C(C)C)NC([C@@H](CN(C)[C@@H]3Cc4c[nH]5)C=C3c3c4c5ccc3)=O)=O)N1C2=O
|
| Total Surface Area |
420,04
|
| Relative PSA |
0,23407
|
| TPSA |
118,21
|
| cLogS |
-3,612
|
| MW |
589,734
|
| cLogP |
3,3969
|
| H-Acceptors |
10
|
| H-Donors |
3
|
| Ro5 violations |
1
|
| Druglikeness |
9,4786
|
| DrugScore |
0,31027815859182
|
| 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 |
0,4099
|
| P-glycoprotein Substrate |
Substrate
|
| P-glycoprotein Inhibitor I |
Inhibitor
|
| P-glycoprotein Inhibitor II |
Inhibitor
|
| Renal Organic Cation Transporter |
Non-inhibitor
|
| Subcellular localization |
Nucleus
|
| CYP450 2C9 Substrate |
Non-substrate
|
| CYP450 2D6 Substrate |
Non-substrate
|
| CYP450 3A4 Substrate |
Substrate
|
| CYP450 1A2 Inhibitor |
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 |
Non-inhibitor
|
| AMES Toxicity |
Non AMES toxic
|
| Carcinogens |
Non-carcinogens
|
| Fish Toxicity I |
High FHMT
|
| Fish Toxicity II |
1,09
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,5223
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,9454
|
| Carcinogenicity (Three-class) |
Non-required
|
