IPAD-DB ID | C00272 |
Name | 2-Hydroxy emodin 1-methylether |
Category | Natural compounds |
2D Structure |
|
3D Structure | |
Molecular Formula | - |
Molecular Weight | - |
IUPAC Name | 2, 6, 8-trihydroxy-1-methoxy-3-methylanthracene-9, 10-dione |
InChI | InChI=1S/C16H12O6/c1-6-3-8-12(16(22-2)13(6)19)15(21)11-9(14(8)20)4-7(17)5-10(11)18/h3-5, 17-19H, 1-2H3 |
InChIKey | JGWNHIDADWFGIJ-UHFFFAOYSA-N |
Canonical SMILES | OC(C=C(C(C(C=C(C)C(O)=C1OC)=C1C2=O)=O)C2=C3O)=C3[H] |
PubChem CID | - |
DrugBank Accession Number | - |
CAS Registry Number | - |
Molecular Weight(Computed by SwissADME) | 300.26 |
Hac(Computed by SwissADME) | 22 |
Volume(Computed by ADMETlab 2.0) | 291.273 |
Density(Computed by ADMETlab 2.0) | 1.03 |
nRing(Computed by ADMETlab 2.0) | 3 |
MaxRing(Computed by ADMETlab 2.0) | 14 |
nHet(Computed by ADMETlab 2.0) | 6 |
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) | -4.473 |
LogD(Computed by ADMETlab 2.0) | 2.358 |
logP(Computed by ADMETlab 2.0) | 1.9 |
TPSA(Computed by SwissADME) | 104.06 Ų |
Hbond Acceptor(Computed by SwissADME) | 6 |
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) | No |
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) | -6.22 cm/s |
Lipinski(Computed by SwissADME) | Yes, 0 violation |
Ghose(Computed by SwissADME) | Yes |
Veber(Computed by SwissADME) | Yes |
Egan(Computed by SwissADME) | Yes |
Muegge(Computed by SwissADME) | Yes |
Bioavailability Score(Computed by SwissADME) | 0.55 |