| IPAD-DB ID | D00069 |
| Name | N-acetyl-L-cysteine |
| Category | Drugs |
| 2D Structure |
|
| 3D Structure | |
| Molecular Formula | C 5 H 9 N O 3 S |
| Molecular Weight | 163.20 g/mol |
| IUPAC Name | (2R)-2-acetamido-3-sulfanylpropanoic acid |
| InChI | InChI=1S/C5H9NO3S/c1-3(7)6-4(2-10)5(8)9/h4,10H,2H2,1H3,(H,6,7)(H,8,9)/t4-/m0/s1 |
| InChIKey | PWKSKIMOESPYIA-BYPYZUCNSA-N |
| Canonical SMILES | CC(=O)NC(CS)C(=O)O |
| PubChem CID | 12035 |
| DrugBank Accession Number | DB06151 |
| CAS Registry Number | 616-91-1 |
| Molecular Weight(Computed by SwissADME) | 163.19 |
| Hac(Computed by SwissADME) | 10 |
| Volume(Computed by ADMETlab 2.0) | 145.64 |
| Density(Computed by ADMETlab 2.0) | 1.119 |
| nRing(Computed by ADMETlab 2.0) | 0 |
| MaxRing(Computed by ADMETlab 2.0) | 0 |
| nHet(Computed by ADMETlab 2.0) | 5 |
| fChar(Computed by ADMETlab 2.0) | 0 |
| nRig(Computed by ADMETlab 2.0) | 2 |
| Flexibility(Computed by ADMETlab 2.0) | 2 |
| Stero Centers(Computed by ADMETlab 2.0) | 1 |
| LogS(Computed by ADMETlab 2.0) | -0.688 |
| LogD(Computed by ADMETlab 2.0) | -0.913 |
| logP(Computed by ADMETlab 2.0) | -0.402 |
| TPSA(Computed by SwissADME) | 105.2 |
| Hbond Acceptor(Computed by SwissADME) | 3 |
| Hbond Donor(Computed by SwissADME) | 2 |
| Rotatable Bonds(Computed by SwissADME) | 4 |
| GI Absorption(Computed by SwissADME) | High |
| BBB(blood-brain barrier) Permeant(Computed by SwissADME) | No |
| P-gp Substrate(Computed by SwissADME) | No |
| CYP1A2 Inhibitor(Computed by SwissADME) | No |
| CYP2C19 Inhibitor(Computed by SwissADME) | No |
| CYP2C9 Inhibitor(Computed by SwissADME) | No |
| CYP2D6 Inhibitor(Computed by SwissADME) | No |
| CYP3A4 Inhibitor(Computed by SwissADME) | No |
| log Kp(Skin Permeation)(Computed by SwissADME) | -7.04 |
| Lipinski(Computed by SwissADME) | 0 |
| Ghose(Computed by SwissADME) | 3 |
| Veber(Computed by SwissADME) | 0 |
| Egan(Computed by SwissADME) | 0 |
| Muegge(Computed by SwissADME) | 1 |
| Bioavailability Score(Computed by SwissADME) | 0.56 |