| PUBCHEM ID |
118704586
|
| UNII |
PZ0O26OD9U
|
| Preferred Term |
CALOXETIC ACID
|
| CAS |
752185-61-8
|
| INCHIKEY |
GWFCZKWFPVVILX-LMOVPXPDSA-L
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CCOc1ccc(C[C@@H](CN(CCN(CC(O)=O)CC(O)=O)C(O)=O)N(CC(O)=O)CC(O)=O)cc1
|
| Total Surface Area |
406,99
|
| Relative PSA |
0,43018
|
| TPSA |
231,82
|
| cLogS |
-0,053
|
| MW |
516,522
|
| cLogP |
-4,4741
|
| H-Acceptors |
14
|
| H-Donors |
8
|
| Ro5 violations |
3
|
| Druglikeness |
-6,8912
|
| DrugScore |
0,185202136386518
|
| Mutagenic |
low
|
| Tumorigenic |
low
|
| Reproductive Effective |
low
|
| Irritant |
none
|
| Blood-Brain Barrier |
BBB-
|
| Human Intestinal Absorption |
HIA-
|
| Caco-2 Permeability I |
Caco2-
|
| Caco-2 Permeability II |
-0,1279
|
| 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 |
1,8686
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
-0,1346
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,2858
|
| Carcinogenicity (Three-class) |
Non-required
|
