| PUBCHEM ID |
91618000
|
| UNII |
E122S1F674
|
| Preferred Term |
BIKHACONITINE MONOHYDRATE
|
| CAS |
6078-27-9
|
| INCHIKEY |
QACRKOKTPLCKAT-SFBKVLHYSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CCN(C[C@@](COC)(CC1)[C@@H]2[C@@H]([C@H]3[C@](C[C@H]([C@@]4(C[C@@H]56)O)OC)([C@@H]6[C@@H]4OC(c(cc4)cc(OC)c4OC)=O)OC(C)=O)OC)[C@@H]3[C@@]25[C@@H]1OC
|
| Total Surface Area |
472,95
|
| Relative PSA |
0,2595
|
| TPSA |
131,45
|
| cLogS |
-3,85
|
| MW |
673,797
|
| cLogP |
2,1085
|
| H-Acceptors |
12
|
| H-Donors |
1
|
| Ro5 violations |
2
|
| Druglikeness |
3,9732
|
| DrugScore |
0,471254896305125
|
| 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 |
1,0821
|
| 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 |
1,0202
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,746
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
3,5481
|
| Carcinogenicity (Three-class) |
Non-required
|
