| PUBCHEM ID |
72710639
|
| UNII |
Q4844408PB
|
| Preferred Term |
METHYL RESERPATE HYDROCHLORIDE
|
| CAS |
1910-71-0
|
| INCHIKEY |
PHKXEQBQCMLATJ-QFYRIUHQSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CO[C@@H]([C@@H](C[C@H]1[C@@H]2C[C@H](c3c(CC4)c(ccc(OC)c5)c5[nH]3)N4C1)O)[C@H]2C(OC)=O
|
| Total Surface Area |
301,91
|
| Relative PSA |
0,24405
|
| TPSA |
84,02
|
| cLogS |
-2,812
|
| MW |
414,5
|
| cLogP |
1,857
|
| H-Acceptors |
7
|
| H-Donors |
2
|
| Ro5 violations |
0
|
| Druglikeness |
2,696
|
| DrugScore |
0,46904493437287
|
| Mutagenic |
none
|
| Tumorigenic |
none
|
| Reproductive Effective |
high
|
| Irritant |
none
|
| Blood-Brain Barrier |
BBB-
|
| Human Intestinal Absorption |
HIA+
|
| Caco-2 Permeability I |
Caco2+
|
| Caco-2 Permeability II |
0,8585
|
| P-glycoprotein Substrate |
Substrate
|
| P-glycoprotein Inhibitor I |
Non-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 |
Non-inhibitor
|
| AMES Toxicity |
Non AMES toxic
|
| Carcinogens |
Non-carcinogens
|
| Fish Toxicity I |
High FHMT
|
| Fish Toxicity II |
1,472
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,4667
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
II
|
| Rat Acute Toxicity |
2,9685
|
| Carcinogenicity (Three-class) |
Non-required
|
