| PUBCHEM ID |
122200875
|
| UNII |
N0U94IVM3W
|
| Preferred Term |
.BETA.-ERGOCRYPTAM
|
| CAS |
97387-94-5
|
| INCHIKEY |
HKVSEIVDIONNKB-CLWGGANZSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CC[C@H](C)[C@@H](C(N1[C@@H]2CCC1)=O)N(C([C@H](C(C)C)NC([C@@H](CN(C)[C@@H]1Cc3c[nH]4)C=C1c1c3c4ccc1)=O)=O)C2=O
|
| Total Surface Area |
412,86
|
| Relative PSA |
0,21378
|
| TPSA |
105,82
|
| cLogS |
-3,659
|
| MW |
559,709
|
| cLogP |
2,3455
|
| H-Acceptors |
9
|
| H-Donors |
2
|
| Ro5 violations |
1
|
| Druglikeness |
9,6018
|
| DrugScore |
0,34539451416412
|
| 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 |
0,6372
|
| P-glycoprotein Substrate |
Substrate
|
| P-glycoprotein Inhibitor I |
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 |
Non-inhibitor
|
| AMES Toxicity |
Non AMES toxic
|
| Carcinogens |
Non-carcinogens
|
| Fish Toxicity I |
High FHMT
|
| Fish Toxicity II |
1,138
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,4981
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,9742
|
| Carcinogenicity (Three-class) |
Non-required
|
