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 |