| PUBCHEM ID |
91973803
|
| UNII |
5207313N6E
|
| Preferred Term |
HYPACONITINE
|
| CAS |
6900-87-4
|
| INCHIKEY |
FIDOCHXHMJHKRW-FBYRGYIKSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CC(OC(C(C1CC2(C3OC)O)C2OC(c2ccccc2)=O)(C(C2OC)C4N(C)CC(COC)(CC5)C2C14C5OC)C3O)=O
|
| Total Surface Area |
419,76
|
| Relative PSA |
0,27594
|
| TPSA |
133,22
|
| cLogS |
-3,115
|
| MW |
615,717
|
| cLogP |
0,9901
|
| H-Acceptors |
11
|
| H-Donors |
2
|
| Ro5 violations |
2
|
| Druglikeness |
3,8181
|
| DrugScore |
0,549324301225079
|
| 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 |
0,5089
|
| P-glycoprotein Substrate |
Substrate
|
| P-glycoprotein Inhibitor I |
Inhibitor
|
| P-glycoprotein Inhibitor II |
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 |
Inhibitor
|
| AMES Toxicity |
Non AMES toxic
|
| Carcinogens |
Non-carcinogens
|
| Fish Toxicity I |
High FHMT
|
| Fish Toxicity II |
1,2885
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,7132
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
I
|
| Rat Acute Toxicity |
4,3113
|
| Carcinogenicity (Three-class) |
Non-required
|
