| IPAD-DB ID | S00815 |
| Name | THBP |
| Category | Synthetic compounds |
| 2D Structure |
|
| 3D Structure | |
| Molecular Formula | C 1 0 H 1 2 O 4 |
| Molecular Weight | 196.20 g/mol |
| IUPAC Name | 1-(2, 4, 5-trihydroxyphenyl)butan-1-one |
| InChI | InChI=1S/C10H12O4/c1-2-3-7(11)6-4-9(13)10(14)5-8(6)12/h4-5, 12-14H, 2-3H2, 1H3 |
| InChIKey | SRUQARLMFOLRDN-UHFFFAOYSA-N |
| Canonical SMILES | CCCC(=O)C1=CC(=C(C=C1O)O)O |
| PubChem CID | 15008 |
| DrugBank Accession Number | - |
| CAS Registry Number | 1421-63-2 |
| Molecular Weight(Computed by SwissADME) | 196.2 |
| Hac(Computed by SwissADME) | 14 |
| Volume(Computed by ADMETlab 2.0) | 197.575 |
| Density(Computed by ADMETlab 2.0) | 0.992 |
| nRing(Computed by ADMETlab 2.0) | 1 |
| MaxRing(Computed by ADMETlab 2.0) | 6 |
| 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) | 0 |
| LogS(Computed by ADMETlab 2.0) | -2.669 |
| LogD(Computed by ADMETlab 2.0) | 2.101 |
| logP(Computed by ADMETlab 2.0) | 2.342 |
| TPSA(Computed by SwissADME) | 77.76 |
| Hbond Acceptor(Computed by SwissADME) | 4 |
| Hbond Donor(Computed by SwissADME) | 3 |
| Rotatable Bonds(Computed by SwissADME) | 3 |
| 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) | -6.13 |
| 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 |