IPAD-DB ID | C00484 |
Name | Naringenin |
Category | Natural compounds |
2D Structure |
|
3D Structure | |
Molecular Formula | C 1 5 H 1 2 O 5 |
Molecular Weight | 272.25g/mol |
IUPAC Name | 5, 7-dihydroxy-2-(4-hydroxyphenyl)-2, 3-dihydrochromen-4-one |
InChI | InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6, 13, 16-18H, 7H2 |
InChIKey | FTVWIRXFELQLPI-UHFFFAOYSA-N |
Canonical SMILES | C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC=C(C=C3)O |
PubChem CID | 932 |
DrugBank Accession Number | - |
CAS Registry Number | 67604-48-2, 480-41-1 |
Molecular Weight(Computed by SwissADME) | 272.25 |
Hac(Computed by SwissADME) | 20 |
Volume(Computed by ADMETlab 2.0) | 267.823 |
Density(Computed by ADMETlab 2.0) | 1.016 |
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) | 1 |
LogS(Computed by ADMETlab 2.0) | -3.876 |
LogD(Computed by ADMETlab 2.0) | 2.523 |
logP(Computed by ADMETlab 2.0) | 2.562 |
TPSA(Computed by SwissADME) | 86.99 |
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) | Yes |
CYP1A2 Inhibitor(Computed by SwissADME) | Yes |
CYP2C19 Inhibitor(Computed by SwissADME) | No |
CYP2C9 Inhibitor(Computed by SwissADME) | No |
CYP2D6 Inhibitor(Computed by SwissADME) | No |
CYP3A4 Inhibitor(Computed by SwissADME) | Yes |
log Kp(Skin Permeation)(Computed by SwissADME) | -6.17 |
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 |