| PUBCHEM ID |
91826905
|
| UNII |
W056G9YH8J
|
| Preferred Term |
N-ACETYL-L-CYSTEINE 2-DEOXY-3-THIO-D-ERYTHRO-PENTONIC-1-14C ACID .GAMMA.-LACTONE THIOETHER
|
| CAS |
1297329-90-8
|
| INCHIKEY |
QCIWAHRSCPTINM-VQOZYRQCSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CC(N[C@@H](CS[C@@H](C1)[C@@H](CO)OC1=O)C(O)=O)=O
|
| Total Surface Area |
195,94
|
| Relative PSA |
0,53215
|
| TPSA |
138,23
|
| cLogS |
-0,997
|
| MW |
277,296
|
| cLogP |
-1,7536
|
| H-Acceptors |
7
|
| H-Donors |
3
|
| Ro5 violations |
0
|
| Druglikeness |
-8,8355
|
| DrugScore |
0,479297137769219
|
| 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 |
-0,1846
|
| 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 |
2,3863
|
| Tetrahymena Pyriformis Toxicity I |
Low TPT
|
| Tetrahymena Pyriformis Toxicity II |
-0,5396
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,1399
|
| Carcinogenicity (Three-class) |
Non-required
|
