| PUBCHEM ID |
76966484
|
| UNII |
O4402P5721
|
| Preferred Term |
MORPHINE-APOMORPHINE DIMER
|
| CAS |
|
| INCHIKEY |
GNFPBVWTWKDOJW-LQTVQPKOSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CN(CC[C@]12c3c(C4)ccc(O)c3O[C@H]22)[C@H]4[C@@H]1C=C[C@@H]2c(cc(C[C@H]1N(C)CCc2cccc-3c12)c3c1O)c1O
|
| Total Surface Area |
367,92
|
| Relative PSA |
0,15329
|
| TPSA |
76,4
|
| cLogS |
-5,656
|
| MW |
534,654
|
| cLogP |
5,1218
|
| H-Acceptors |
6
|
| H-Donors |
3
|
| Ro5 violations |
2
|
| Druglikeness |
4,9836
|
| DrugScore |
0,343254707614675
|
| 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 |
0,8555
|
| 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 |
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 |
0,9912
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,6978
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,8806
|
| Carcinogenicity (Three-class) |
Non-required
|
