| IPAD-DB ID | S00858 |
| Name | ThT |
| Category | Synthetic compounds |
| 2D Structure |
|
| 3D Structure | |
| Molecular Formula | C 4 H 8 S |
| Molecular Weight | 88.17 g/mol |
| IUPAC Name | thiolane |
| InChI | InChI=1S/C4H8S/c1-2-4-5-3-1/h1-4H2 |
| InChIKey | RAOIDOHSFRTOEL-UHFFFAOYSA-N |
| Canonical SMILES | C1CCSC1 |
| PubChem CID | 1127 |
| DrugBank Accession Number | - |
| CAS Registry Number | 110-01-0 |
| Molecular Weight(Computed by SwissADME) | 88.17 |
| Hac(Computed by SwissADME) | 5 |
| Volume(Computed by ADMETlab 2.0) | 87.693 |
| Density(Computed by ADMETlab 2.0) | 1.004 |
| nRing(Computed by ADMETlab 2.0) | 1 |
| MaxRing(Computed by ADMETlab 2.0) | 5 |
| nHet(Computed by ADMETlab 2.0) | 1 |
| fChar(Computed by ADMETlab 2.0) | 0 |
| nRig(Computed by ADMETlab 2.0) | 5 |
| Flexibility(Computed by ADMETlab 2.0) | 0 |
| Stero Centers(Computed by ADMETlab 2.0) | 0 |
| LogS(Computed by ADMETlab 2.0) | -1.48 |
| LogD(Computed by ADMETlab 2.0) | 1.819 |
| logP(Computed by ADMETlab 2.0) | 1.617 |
| TPSA(Computed by SwissADME) | 25.3 |
| Hbond Acceptor(Computed by SwissADME) | 0 |
| Hbond Donor(Computed by SwissADME) | 0 |
| Rotatable Bonds(Computed by SwissADME) | 0 |
| GI Absorption(Computed by SwissADME) | High |
| BBB(blood-brain barrier) Permeant(Computed by SwissADME) | Yes |
| 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) | -5.87 |
| Lipinski(Computed by SwissADME) | 0 |
| Ghose(Computed by SwissADME) | 3 |
| Veber(Computed by SwissADME) | 0 |
| Egan(Computed by SwissADME) | 0 |
| Muegge(Computed by SwissADME) | 3 |
| Bioavailability Score(Computed by SwissADME) | 0.55 |