| PUBCHEM ID |
91800224
|
| UNII |
0JY2OEQ57N
|
| Preferred Term |
KMD-3241G
|
| CAS |
|
| INCHIKEY |
WNMMLRJIPDOZPL-UPUDQGLBSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
C[C@@H](Cc1cc(C(N)=O)c2n(CCCO[C@H]([C@H]([C@@H]([C@H]3O)O)O)O[C@H]3C(O)=O)ccc2c1)NCCOc(cccc1)c1OCC(F)(F)F
|
| Total Surface Area |
477,24
|
| Relative PSA |
0,31867
|
| TPSA |
194,96
|
| cLogS |
-4,017
|
| MW |
669,648
|
| cLogP |
-0,4836
|
| H-Acceptors |
13
|
| H-Donors |
6
|
| Ro5 violations |
3
|
| Druglikeness |
-0,82251
|
| DrugScore |
0,313787644642172
|
| 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 |
-0,0392
|
| P-glycoprotein Substrate |
Substrate
|
| P-glycoprotein Inhibitor I |
Non-inhibitor
|
| P-glycoprotein Inhibitor II |
Non-inhibitor
|
| Renal Organic Cation Transporter |
Non-inhibitor
|
| Subcellular localization |
Lysosome
|
| 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 |
High CYP Inhibitory Promiscuity
|
| Human Ether-a-go-go-Related Gene Inhibition I |
Weak inhibitor
|
| Human Ether-a-go-go-Related Gene Inhibition II |
Inhibitor
|
| AMES Toxicity |
Non AMES toxic
|
| Carcinogens |
Non-carcinogens
|
| Fish Toxicity I |
High FHMT
|
| Fish Toxicity II |
1,2765
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,5742
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,7681
|
| Carcinogenicity (Three-class) |
Non-required
|
