IPAD-DB ID | C00704 |
Name | Myricetin |
Category | Natural compounds |
2D Structure |
|
3D Structure | |
Molecular Formula | C 1 5 H 1 0 O 8 |
Molecular Weight | 318.23g/mol |
IUPAC Name | 3, 5, 7-trihydroxy-2-(3, 4, 5-trihydroxyphenyl)chromen-4-one |
InChI | InChI=1S/C15H10O8/c16-6-3-7(17)11-10(4-6)23-15(14(22)13(11)21)5-1-8(18)12(20)9(19)2-5/h1-4, 16-20, 22H |
InChIKey | IKMDFBPHZNJCSN-UHFFFAOYSA-N |
Canonical SMILES | C1=C(C=C(C(=C1O)O)O)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O |
PubChem CID | 5281672 |
DrugBank Accession Number | - |
CAS Registry Number | 529-44-2 |
Molecular Weight(Computed by SwissADME) | 318.24 |
Hac(Computed by SwissADME) | 23 |
Volume(Computed by ADMETlab 2.0) | 291.557 |
Density(Computed by ADMETlab 2.0) | 1.091 |
nRing(Computed by ADMETlab 2.0) | 3 |
MaxRing(Computed by ADMETlab 2.0) | 10 |
nHet(Computed by ADMETlab 2.0) | 8 |
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) | -3.665 |
LogD(Computed by ADMETlab 2.0) | 0.9 |
logP(Computed by ADMETlab 2.0) | 1.69 |
TPSA(Computed by SwissADME) | 151.59 Ų |
Hbond Acceptor(Computed by SwissADME) | 8 |
Hbond Donor(Computed by SwissADME) | 6 |
Rotatable Bonds(Computed by SwissADME) | 1 |
GI Absorption(Computed by SwissADME) | Low |
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) | No |
CYP3A4 Inhibitor(Computed by SwissADME) | Yes |
log Kp(Skin Permeation)(Computed by SwissADME) | -7.40 cm/s |
Lipinski(Computed by SwissADME) | Yes, 1 violation: NHorOH>5 |
Ghose(Computed by SwissADME) | Yes |
Veber(Computed by SwissADME) | No, 1 violation: TPSA>140 |
Egan(Computed by SwissADME) | No, 1 violation: TPSA>131.6 |
Muegge(Computed by SwissADME) | No, 2 violations: TPSA>150, H-don>5 |
Bioavailability Score(Computed by SwissADME) | 0.55 |