| PUBCHEM ID |
90478419
|
| UNII |
7P81G402TK
|
| Preferred Term |
ISOVERTICINE-.BETA.-N-OXIDE
|
| CAS |
866572-25-0
|
| INCHIKEY |
BBAXNNBTFRECAH-BSQDRSOBSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
C[C@H](CC[C@@H]1[C@@](C)([C@H](CC2)[C@H](C3)[C@@H](C4)[C@H]2[C@@H](C2)[C@@H]4[C@](C)(CC[C@H](C4)O)[C@@H]4[C@H]2O)O)C[N@@+]13[OH-]
|
| Total Surface Area |
310,18
|
| Relative PSA |
0,14417
|
| TPSA |
77,76
|
| cLogS |
-2,391
|
| MW |
448,665
|
| cLogP |
2,6138
|
| H-Acceptors |
5
|
| H-Donors |
4
|
| Ro5 violations |
0
|
| Druglikeness |
-1,8209
|
| DrugScore |
0,434565297140524
|
| Mutagenic |
none
|
| Tumorigenic |
none
|
| Reproductive Effective |
none
|
| Irritant |
none
|
| Blood-Brain Barrier |
BBB+
|
| Human Intestinal Absorption |
HIA-
|
| Caco-2 Permeability I |
Caco2-
|
| Caco-2 Permeability II |
0,5312
|
| 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 |
Non-inhibitor
|
| AMES Toxicity |
Non AMES toxic
|
| Carcinogens |
Non-carcinogens
|
| Fish Toxicity I |
Low FHMT
|
| Fish Toxicity II |
1,67
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,3516
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,7043
|
| Carcinogenicity (Three-class) |
Non-required
|
