IPAD-DB ID | C00176 |
Name | Apigenin |
Category | Natural compounds |
2D Structure |
|
3D Structure | |
Molecular Formula | C 1 5 H 1 0 O 5 |
Molecular Weight | 270.24 g/mol |
IUPAC Name | 5, 7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one |
InChI | InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-7, 16-18H |
InChIKey | KZNIFHPLKGYRTM-UHFFFAOYSA-N |
Canonical SMILES | C1=CC(=CC=C1C2=CC(=O)C3=C(C=C(C=C3O2)O)O)O |
PubChem CID | 5280443 |
DrugBank Accession Number | - |
CAS Registry Number | 520-36-5 |
Molecular Weight(Computed by SwissADME) | 270.24 |
Hac(Computed by SwissADME) | 20 |
Volume(Computed by ADMETlab 2.0) | 265.186 |
Density(Computed by ADMETlab 2.0) | 1.018 |
nRing(Computed by ADMETlab 2.0) | 3 |
MaxRing(Computed by ADMETlab 2.0) | 10 |
nHet(Computed by ADMETlab 2.0) | 5 |
fChar(Computed by ADMETlab 2.0) | 0 |
nRig(Computed by ADMETlab 2.0) | 18 |
Flexibility(Computed by ADMETlab 2.0) | 0.056 |
Stero Centers(Computed by ADMETlab 2.0) | 0 |
LogS(Computed by ADMETlab 2.0) | -3.606 |
LogD(Computed by ADMETlab 2.0) | 2.704 |
logP(Computed by ADMETlab 2.0) | 3.307 |
TPSA(Computed by SwissADME) | 90.9 |
Hbond Acceptor(Computed by SwissADME) | 5 |
Hbond Donor(Computed by SwissADME) | 3 |
Rotatable Bonds(Computed by SwissADME) | 1 |
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) | Yes |
CYP2C19 Inhibitor(Computed by SwissADME) | No |
CYP2C9 Inhibitor(Computed by SwissADME) | No |
CYP2D6 Inhibitor(Computed by SwissADME) | Yes |
CYP3A4 Inhibitor(Computed by SwissADME) | Yes |
log Kp(Skin Permeation)(Computed by SwissADME) | -5.8 |
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 |