| PUBCHEM ID |
76966344
|
| UNII |
YPU5B72OOI
|
| Preferred Term |
DIHYDROETORPHINE HYDROCHLORIDE
|
| CAS |
155536-45-1
|
| INCHIKEY |
XRHDQSKAXOSHGA-DTUSRQQPSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CCC[C@](C)([C@@H](C[C@](CC1)([C@@H](C2)N(C)CC3)[C@@]33c4c2ccc(O)c4O[C@@H]23)[C@@]12OC)O
|
| Total Surface Area |
287,02
|
| Relative PSA |
0,17333
|
| TPSA |
62,16
|
| cLogS |
-3,955
|
| MW |
413,556
|
| cLogP |
3,2876
|
| H-Acceptors |
5
|
| H-Donors |
2
|
| Ro5 violations |
0
|
| Druglikeness |
3,265
|
| DrugScore |
0,411277718789303
|
| Mutagenic |
none
|
| Tumorigenic |
none
|
| Reproductive Effective |
none
|
| Irritant |
high
|
| Blood-Brain Barrier |
BBB+
|
| Human Intestinal Absorption |
HIA+
|
| Caco-2 Permeability I |
Caco2+
|
| Caco-2 Permeability II |
1,0572
|
| P-glycoprotein Substrate |
Substrate
|
| P-glycoprotein Inhibitor I |
Inhibitor
|
| P-glycoprotein Inhibitor II |
Non-inhibitor
|
| Renal Organic Cation Transporter |
Non-inhibitor
|
| Subcellular localization |
Lysosome
|
| 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 |
1,0608
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,8019
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
II
|
| Rat Acute Toxicity |
3,4494
|
| Carcinogenicity (Three-class) |
Non-required
|
