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 |