IPAD-DB ID | C00302 |
Name | Aloe-emodin |
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 | 1, 8-dihydroxy-3-(hydroxymethyl)anthracene-9, 10-dione |
InChI | InChI=1S/C15H10O5/c16-6-7-4-9-13(11(18)5-7)15(20)12-8(14(9)19)2-1-3-10(12)17/h1-5, 16-18H, 6H2 |
InChIKey | YDQWDHRMZQUTBA-UHFFFAOYSA-N |
Canonical SMILES | C1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3O)CO |
PubChem CID | 10207 |
DrugBank Accession Number | - |
CAS Registry Number | 481-72-1 |
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) | 14 |
nHet(Computed by ADMETlab 2.0) | 5 |
fChar(Computed by ADMETlab 2.0) | 0 |
nRig(Computed by ADMETlab 2.0) | 17 |
Flexibility(Computed by ADMETlab 2.0) | 0.059 |
Stero Centers(Computed by ADMETlab 2.0) | 0 |
LogS(Computed by ADMETlab 2.0) | -3.886 |
LogD(Computed by ADMETlab 2.0) | 2.012 |
logP(Computed by ADMETlab 2.0) | 1.37 |
TPSA(Computed by SwissADME) | 94.83 Ų |
Hbond Acceptor(Computed by SwissADME) | 5 |
Hbond Donor(Computed by SwissADME) | 3 |
Rotatable Bonds(Computed by SwissADME) | 1 |
GI Absorption(Computed by SwissADME) | Low |
BBB(blood-brain barrier) Permeant(Computed by SwissADME) | Yes |
P-gp Substrate(Computed by SwissADME) | No |
CYP1A2 Inhibitor(Computed by SwissADME) | No |
CYP2C19 Inhibitor(Computed by SwissADME) | No |
CYP2C9 Inhibitor(Computed by SwissADME) | Yes |
CYP2D6 Inhibitor(Computed by SwissADME) | No |
CYP3A4 Inhibitor(Computed by SwissADME) | No |
log Kp(Skin Permeation)(Computed by SwissADME) | -3.96 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 |