IPAD-DB ID | C00226 |
Name | Questin |
Category | Natural compounds |
2D Structure |
|
3D Structure | |
Molecular Formula | C 1 6 H 1 2 O 5 |
Molecular Weight | 284.26g/mol |
IUPAC Name | 1, 6-dihydroxy-8-methoxy-3-methylanthracene-9, 10-dione |
InChI | InChI=1S/C16H12O5/c1-7-3-9-13(11(18)4-7)16(20)14-10(15(9)19)5-8(17)6-12(14)21-2/h3-6, 17-18H, 1-2H3 |
InChIKey | UUNPIWCQMVNINR-UHFFFAOYSA-N |
Canonical SMILES | CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3OC)O |
PubChem CID | 160717 |
DrugBank Accession Number | - |
CAS Registry Number | 3774-64-9 |
Molecular Weight(Computed by SwissADME) | 284.26 |
Hac(Computed by SwissADME) | 21 |
Volume(Computed by ADMETlab 2.0) | 282.482 |
Density(Computed by ADMETlab 2.0) | 1.006 |
nRing(Computed by ADMETlab 2.0) | 3 |
MaxRing(Computed by ADMETlab 2.0) | 14 |
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) | -5.353 |
LogD(Computed by ADMETlab 2.0) | 2.841 |
logP(Computed by ADMETlab 2.0) | 2.19 |
TPSA(Computed by SwissADME) | 83.83 Ų |
Hbond Acceptor(Computed by SwissADME) | 5 |
Hbond Donor(Computed by SwissADME) | 2 |
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) | No |
CYP3A4 Inhibitor(Computed by SwissADME) | Yes |
log Kp(Skin Permeation)(Computed by SwissADME) | -5.88 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 |