| IPAD-DB ID | C00023 |
| Name | 2, 2′-Dihydroxybenzophenone |
| Category | Natural compounds |
| 2D Structure |
|
| 3D Structure | |
| Molecular Formula | C 1 3 H 1 0 O 3 |
| Molecular Weight | 214.22g/mol |
| IUPAC Name | bis(2-hydroxyphenyl)methanone |
| InChI | InChI=1S/C13H10O3/c14-11-7-3-1-5-9(11)13(16)10-6-2-4-8-12(10)15/h1-8, 14-15H |
| InChIKey | YIYBRXKMQFDHSM-UHFFFAOYSA-N |
| Canonical SMILES | C1=CC=C(C(=C1)C(=O)C2=CC=CC=C2O)O |
| PubChem CID | 70038 |
| DrugBank Accession Number | - |
| CAS Registry Number | 835-11-0 |
| Molecular Weight(Computed by SwissADME) | 214.22 |
| Hac(Computed by SwissADME) | 16 |
| Volume(Computed by ADMETlab 2.0) | 224.207 |
| Density(Computed by ADMETlab 2.0) | 0.955 |
| nRing(Computed by ADMETlab 2.0) | 2 |
| MaxRing(Computed by ADMETlab 2.0) | 6 |
| nHet(Computed by ADMETlab 2.0) | 3 |
| fChar(Computed by ADMETlab 2.0) | 0 |
| nRig(Computed by ADMETlab 2.0) | 13 |
| Flexibility(Computed by ADMETlab 2.0) | 0.154 |
| Stero Centers(Computed by ADMETlab 2.0) | 0 |
| LogS(Computed by ADMETlab 2.0) | -3.272 |
| LogD(Computed by ADMETlab 2.0) | 2.878 |
| logP(Computed by ADMETlab 2.0) | 2.33 |
| TPSA(Computed by SwissADME) | 57.53 |
| Hbond Acceptor(Computed by SwissADME) | 3 |
| Hbond Donor(Computed by SwissADME) | 2 |
| Rotatable Bonds(Computed by SwissADME) | 2 |
| 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) | Yes |
| CYP2C19 Inhibitor(Computed by SwissADME) | No |
| CYP2C9 Inhibitor(Computed by SwissADME) | Yes |
| CYP2D6 Inhibitor(Computed by SwissADME) | No |
| CYP3A4 Inhibitor(Computed by SwissADME) | No |
| log Kp(Skin Permeation)(Computed by SwissADME) | -5.36 |
| Lipinski(Computed by SwissADME) | 0 |
| Ghose(Computed by SwissADME) | 0 |
| Veber(Computed by SwissADME) | 0 |
| Egan(Computed by SwissADME) | 0 |
| Muegge(Computed by SwissADME) | 0 |
| Bioavailability Score(Computed by SwissADME) | 0.55 |