| PUBCHEM ID |
90479694
|
| UNII |
3W1334H51X
|
| Preferred Term |
LAPPACONITINE HYDROCHLORIDE
|
| CAS |
767350-42-5
|
| INCHIKEY |
AFZPKUNOYLOCHW-IPZKEBFRSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CCN(C[C@](CC1)([C@H]2C[C@@H]3[C@@](C[C@@H]([C@@H](C[C@@H]45)[C@@H]6OC)OC)([C@]46O)O)OC(c(cccc4)c4NC(C)=O)=O)[C@H]3[C@@]25[C@H]1OC
|
| Total Surface Area |
401,48
|
| Relative PSA |
0,26724
|
| TPSA |
126,79
|
| cLogS |
-3,897
|
| MW |
584,707
|
| cLogP |
1,6636
|
| H-Acceptors |
10
|
| H-Donors |
3
|
| Ro5 violations |
1
|
| Druglikeness |
4,6058
|
| DrugScore |
0,541802318470397
|
| 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 |
0,4408
|
| 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 |
1,1468
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,5062
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,9878
|
| Carcinogenicity (Three-class) |
Non-required
|
