| PUBCHEM ID |
76967806
|
| UNII |
2NB0197ROW
|
| Preferred Term |
CINCHONINE HYDROCHLORIDE DIHYDRATE
|
| CAS |
5949-12-2
|
| INCHIKEY |
OLUIHQWPFXMZOA-MHVIFZQSSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
C=C[C@@H]1[C@@H](CC2)C[C@H]([C@H](c3ccnc4ccccc34)O)N2C1
|
| Total Surface Area |
225,85
|
| Relative PSA |
0,12229
|
| TPSA |
36,36
|
| cLogS |
-3,079
|
| MW |
294,397
|
| cLogP |
2,6804
|
| H-Acceptors |
3
|
| H-Donors |
1
|
| Ro5 violations |
0
|
| Druglikeness |
0,88095
|
| DrugScore |
0,733394156005022
|
| 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 |
1,2064
|
| P-glycoprotein Substrate |
Substrate
|
| P-glycoprotein Inhibitor I |
Inhibitor
|
| P-glycoprotein Inhibitor II |
Inhibitor
|
| Renal Organic Cation Transporter |
Inhibitor
|
| Subcellular localization |
Mitochondria
|
| CYP450 2C9 Substrate |
Non-substrate
|
| CYP450 2D6 Substrate |
Non-substrate
|
| CYP450 3A4 Substrate |
Non-substrate
|
| CYP450 1A2 Inhibitor |
Non-inhibitor
|
| CYP450 2C9 Inhibitor |
Non-inhibitor
|
| CYP450 2D6 Inhibitor |
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 |
Non-inhibitor
|
| AMES Toxicity |
Non AMES toxic
|
| Carcinogens |
Non-carcinogens
|
| Fish Toxicity I |
High FHMT
|
| Fish Toxicity II |
1,9172
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,4809
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
II
|
| Rat Acute Toxicity |
2,8182
|
| Carcinogenicity (Three-class) |
Non-required
|
