| PUBCHEM ID |
76966933
|
| UNII |
O544Y8O2LI
|
| Preferred Term |
2,2'-BISHYDROMORPHONE
|
| CAS |
|
| INCHIKEY |
SDOMGTNHSREGJN-MSLLCSOGSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CN(CC1)[C@H](Cc2cc(-c(cc(C[C@H]3N(C)CC[C@@]45[C@H]3CC3)c4c4O[C@H]5C3=O)c4O)c3O)[C@H](CC4)[C@]11c2c3O[C@H]1C4=O
|
| Total Surface Area |
371,76
|
| Relative PSA |
0,21352
|
| TPSA |
99,54
|
| cLogS |
-6,122
|
| MW |
568,668
|
| cLogP |
3,3512
|
| H-Acceptors |
8
|
| H-Donors |
2
|
| Ro5 violations |
1
|
| Druglikeness |
4,2337
|
| DrugScore |
0,370925807005218
|
| 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 |
1,0093
|
| 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 |
1,1529
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,6477
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
3,0201
|
| Carcinogenicity (Three-class) |
Non-required
|
