| PUBCHEM ID |
101826497
|
| UNII |
T03UXI5O64
|
| Preferred Term |
LYCACONITINE
|
| CAS |
25867-19-0
|
| INCHIKEY |
KFXVNXQXPRPLQA-JEUORDJTSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CCN(CC(COC(c(cccc1)c1N(C(CC1)=O)C1=O)=O)(CC1)C(C2OC)C3(C(CC(C4OC)C(C5)OC)C4C45O)C1OC)C3C24O
|
| Total Surface Area |
454,59
|
| Relative PSA |
0,2693
|
| TPSA |
144,3
|
| cLogS |
-4,09
|
| MW |
668,781
|
| cLogP |
1,1225
|
| H-Acceptors |
12
|
| H-Donors |
2
|
| Ro5 violations |
2
|
| Druglikeness |
0,63032
|
| DrugScore |
0,312875991466389
|
| Mutagenic |
none
|
| Tumorigenic |
none
|
| Reproductive Effective |
low
|
| Irritant |
none
|
| Blood-Brain Barrier |
BBB-
|
| Human Intestinal Absorption |
HIA-
|
| Caco-2 Permeability I |
Caco2-
|
| Caco-2 Permeability II |
0,5828
|
| 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 |
Inhibitor
|
| AMES Toxicity |
Non AMES toxic
|
| Carcinogens |
Non-carcinogens
|
| Fish Toxicity I |
High FHMT
|
| Fish Toxicity II |
1,1738
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,518
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,9721
|
| Carcinogenicity (Three-class) |
Non-required
|
