| PUBCHEM ID |
90479715
|
| UNII |
DFU5RIN74Y
|
| Preferred Term |
ACONITINE HYDROCHLORIDE
|
| CAS |
6055-69-2
|
| INCHIKEY |
GTRQCTQDPIUIMX-PHFVEKHWSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CCN(CC(COC)(C1C(C2C(C(C3CC4(C5OC)O)C4OC(c4ccccc4)=O)(C5O)OC(C)=O)OC)C(C4)O)C2C13C4OC
|
| Total Surface Area |
438,61
|
| Relative PSA |
0,29395
|
| TPSA |
153,45
|
| cLogS |
-3,016
|
| MW |
645,743
|
| cLogP |
0,5443
|
| H-Acceptors |
12
|
| H-Donors |
3
|
| Ro5 violations |
2
|
| Druglikeness |
4,9261
|
| DrugScore |
0,534362996655226
|
| 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 |
0,5125
|
| P-glycoprotein Substrate |
Substrate
|
| P-glycoprotein Inhibitor I |
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 |
Inhibitor
|
| AMES Toxicity |
Non AMES toxic
|
| Carcinogens |
Non-carcinogens
|
| Fish Toxicity I |
High FHMT
|
| Fish Toxicity II |
1,3817
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,6091
|
| Tetrahymena Pyriformis Toxicity |
High HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
I
|
| Rat Acute Toxicity |
4,7273
|
| Carcinogenicity (Three-class) |
Non-required
|
