| PUBCHEM ID |
71587401
|
| UNII |
FKT0KP5RFC
|
| Preferred Term |
METHYLSILANOL ACETYLMETHIONATE
|
| CAS |
105883-43-0
|
| INCHIKEY |
VXJKPSZEZMCROY-ZETCQYMHSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CC(N[C@@H](CCSC)C(O[Si](C)(O)O)=O)=O
|
| Total Surface Area |
190,95
|
| Relative PSA |
0,47777
|
| TPSA |
121,16
|
| cLogS |
1,435
|
| MW |
267,377
|
| cLogP |
0,5191
|
| H-Acceptors |
6
|
| H-Donors |
3
|
| Ro5 violations |
0
|
| Druglikeness |
-27,171
|
| DrugScore |
0,289469050153457
|
| 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 |
-0,1528
|
| P-glycoprotein Substrate |
Non-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 |
1,6219
|
| Tetrahymena Pyriformis Toxicity I |
Low TPT
|
| Tetrahymena Pyriformis Toxicity II |
-0,0458
|
| Tetrahymena Pyriformis Toxicity |
High HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,4915
|
| Carcinogenicity (Three-class) |
Non-required
|
