| PUBCHEM ID |
66847280
|
| UNII |
69C642I19V
|
| Preferred Term |
MEBOLAZINE
|
| CAS |
3625-07-8
|
| INCHIKEY |
POPWFGNRCCUJGU-RSSVFQIBSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
C[C@H](C[C@@](C)([C@@H](CC1)/C2)[C@@H](CC3)[C@@H]1[C@H](CC1)[C@@]3(C)[C@@]1(C)O)/C2=N/N=C(\C[C@@H]1CC2)/[C@H](C)C[C@]1(C)[C@@H](CC1)[C@@H]2[C@H](CC2)[C@@]1(C)[C@@]2(C)O
|
| Total Surface Area |
469,84
|
| Relative PSA |
0,10476
|
| TPSA |
65,18
|
| cLogS |
-9,44
|
| MW |
633,014
|
| cLogP |
9,9358
|
| H-Acceptors |
4
|
| H-Donors |
2
|
| Ro5 violations |
2
|
| Druglikeness |
3,2037
|
| DrugScore |
0,116734164776151
|
| Mutagenic |
none
|
| Tumorigenic |
none
|
| Reproductive Effective |
low
|
| Irritant |
none
|
| Blood-Brain Barrier |
BBB+
|
| Human Intestinal Absorption |
HIA+
|
| Caco-2 Permeability I |
Caco2+
|
| Caco-2 Permeability II |
1,1163
|
| 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 |
1,3466
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,73
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,5269
|
| Carcinogenicity (Three-class) |
Non-required
|
