| PUBCHEM ID |
71587522
|
| UNII |
7B4L3X62ET
|
| Preferred Term |
SABUTAMOL DIMER
|
| CAS |
147663-30-7
|
| INCHIKEY |
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CC(C)(C)NC[C@@H](c(cc1)cc(COCc(cc([C@H](CNC(C)(C)C)O)cc2)c2O)c1O)O
|
| Total Surface Area |
365,76
|
| Relative PSA |
0,23327
|
| TPSA |
114,21
|
| cLogS |
-2,813
|
| MW |
460,613
|
| cLogP |
1,9421
|
| H-Acceptors |
7
|
| H-Donors |
6
|
| Ro5 violations |
1
|
| Druglikeness |
6,0161
|
| DrugScore |
0,749102910903267
|
| 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 |
0,4639
|
| 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 |
Non-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 |
0,9942
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,4068
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,433
|
| Carcinogenicity (Three-class) |
Non-required
|
