IPAD-DB ID | C00544 |
Name | Moracin M |
Category | Natural compounds |
2D Structure |
|
3D Structure | |
Molecular Formula | C 1 4 H 1 0 O 4 |
Molecular Weight | 242.23g/mol |
IUPAC Name | 5-(6-hydroxy-1-benzofuran-2-yl)benzene-1, 3-diol |
InChI | InChI=1S/C14H10O4/c15-10-2-1-8-5-13(18-14(8)7-10)9-3-11(16)6-12(17)4-9/h1-7, 15-17H |
InChIKey | LHPRYOJTASOZGJ-UHFFFAOYSA-N |
Canonical SMILES | C1=CC2=C(C=C1O)OC(=C2)C3=CC(=CC(=C3)O)O |
PubChem CID | 185848 |
DrugBank Accession Number | - |
CAS Registry Number | 56317-21-6 |
Molecular Weight(Computed by SwissADME) | 242.23 |
Hac(Computed by SwissADME) | 18 |
Volume(Computed by ADMETlab 2.0) | 241.737 |
Density(Computed by ADMETlab 2.0) | 1.001 |
nRing(Computed by ADMETlab 2.0) | 3 |
MaxRing(Computed by ADMETlab 2.0) | 9 |
nHet(Computed by ADMETlab 2.0) | 4 |
fChar(Computed by ADMETlab 2.0) | 0 |
nRig(Computed by ADMETlab 2.0) | 16 |
Flexibility(Computed by ADMETlab 2.0) | 0.062 |
Stero Centers(Computed by ADMETlab 2.0) | 0 |
LogS(Computed by ADMETlab 2.0) | -3.355 |
LogD(Computed by ADMETlab 2.0) | 3.038 |
logP(Computed by ADMETlab 2.0) | 3.22 |
TPSA(Computed by SwissADME) | 73.83 Ų |
Hbond Acceptor(Computed by SwissADME) | 4 |
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) | Yes |
P-gp Substrate(Computed by SwissADME) | No |
CYP1A2 Inhibitor(Computed by SwissADME) | Yes |
CYP2C19 Inhibitor(Computed by SwissADME) | Yes |
CYP2C9 Inhibitor(Computed by SwissADME) | No |
CYP2D6 Inhibitor(Computed by SwissADME) | No |
CYP3A4 Inhibitor(Computed by SwissADME) | No |
log Kp(Skin Permeation)(Computed by SwissADME) | -5.55 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 |