| PUBCHEM ID |
72710649
|
| UNII |
B5X463T5YM
|
| Preferred Term |
ERGOCRISTINE ESYLATE
|
| CAS |
6055-56-7
|
| INCHIKEY |
FSRDHGUTFOMBLO-GRMMLOPMSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CC(C)[C@@](C(N1[C@@H](Cc2ccccc2)C(N2[C@H]3CCC2)=O)=O)(NC([C@@H](CN(C)[C@@H]2Cc4c[nH]5)C=C2c2c4c5ccc2)=O)O[C@@]13O
|
| Total Surface Area |
429,02
|
| Relative PSA |
0,22917
|
| TPSA |
118,21
|
| cLogS |
-3,777
|
| MW |
609,725
|
| cLogP |
3,2573
|
| H-Acceptors |
10
|
| H-Donors |
3
|
| Ro5 violations |
1
|
| Druglikeness |
9,4187
|
| DrugScore |
0,29808604206893
|
| 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
|
