| IPAD-DB ID | S00193 |
| Name | CID 99998128 |
| Category | Synthetic compounds |
| 2D Structure |
|
| 3D Structure | |
| Molecular Formula | C 8 H 1 6 O 3 S |
| Molecular Weight | 192.28 g/mol |
| IUPAC Name | [(1R, 3R)-3-ethylsulfonylcyclopentyl]methanol |
| InChI | InChI=1S/C8H16O3S/c1-2-12(10, 11)8-4-3-7(5-8)6-9/h7-9H, 2-6H2, 1H3/t7-, 8-/m1/s1 |
| InChIKey | QTDDWUXYALPQMO-HTQZYQBOSA-N |
| Canonical SMILES | CCS(=O)(=O)C1CCC(C1)CO |
| PubChem CID | 99998128 |
| DrugBank Accession Number | - |
| CAS Registry Number | - |
| Molecular Weight(Computed by SwissADME) | 192.28 |
| Hac(Computed by SwissADME) | 12 |
| Volume(Computed by ADMETlab 2.0) | 183.248 |
| Density(Computed by ADMETlab 2.0) | 1.048 |
| nRing(Computed by ADMETlab 2.0) | 1 |
| MaxRing(Computed by ADMETlab 2.0) | 5 |
| nHet(Computed by ADMETlab 2.0) | 4 |
| fChar(Computed by ADMETlab 2.0) | 0 |
| nRig(Computed by ADMETlab 2.0) | 7 |
| Flexibility(Computed by ADMETlab 2.0) | 0.429 |
| Stero Centers(Computed by ADMETlab 2.0) | 2 |
| LogS(Computed by ADMETlab 2.0) | -0.313 |
| LogD(Computed by ADMETlab 2.0) | -0.374 |
| logP(Computed by ADMETlab 2.0) | -0.281 |
| TPSA(Computed by SwissADME) | 62.75 |
| Hbond Acceptor(Computed by SwissADME) | 3 |
| Hbond Donor(Computed by SwissADME) | 1 |
| Rotatable Bonds(Computed by SwissADME) | 3 |
| 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) | -7.15 |
| Lipinski(Computed by SwissADME) | 0 |
| Ghose(Computed by SwissADME) | 0 |
| Veber(Computed by SwissADME) | 0 |
| Egan(Computed by SwissADME) | 0 |
| Muegge(Computed by SwissADME) | 1 |
| Bioavailability Score(Computed by SwissADME) | 0.55 |