IPAD-DB ID | C00428 |
Name | Moracin C |
Category | Natural compounds |
2D Structure |
|
3D Structure | |
Molecular Formula | C 1 9 H 1 8 O 4 |
Molecular Weight | 310.3g/mol |
IUPAC Name | 5-(6-hydroxy-1-benzofuran-2-yl)-2-(3-methylbut-2-enyl)benzene-1, 3-diol |
InChI | InChI=1S/C19H18O4/c1-11(2)3-6-15-16(21)7-13(8-17(15)22)18-9-12-4-5-14(20)10-19(12)23-18/h3-5, 7-10, 20-22H, 6H2, 1-2H3 |
InChIKey | ZTGHWUWBQNCCOH-UHFFFAOYSA-N |
Canonical SMILES | CC(=CCC1=C(C=C(C=C1O)C2=CC3=C(O2)C=C(C=C3)O)O)C |
PubChem CID | 155248 |
DrugBank Accession Number | - |
CAS Registry Number | 69120-06-5 |
Molecular Weight(Computed by SwissADME) | 310.34 |
Hac(Computed by SwissADME) | 23 |
Volume(Computed by ADMETlab 2.0) | 325.58 |
Density(Computed by ADMETlab 2.0) | 0.953 |
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) | 17 |
Flexibility(Computed by ADMETlab 2.0) | 0.176 |
Stero Centers(Computed by ADMETlab 2.0) | 0 |
LogS(Computed by ADMETlab 2.0) | -3.161 |
LogD(Computed by ADMETlab 2.0) | 3.393 |
logP(Computed by ADMETlab 2.0) | 4.73 |
TPSA(Computed by SwissADME) | 73.83 Ų |
Hbond Acceptor(Computed by SwissADME) | 4 |
Hbond Donor(Computed by SwissADME) | 3 |
Rotatable Bonds(Computed by SwissADME) | 3 |
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) | Yes |
CYP2C9 Inhibitor(Computed by SwissADME) | No |
CYP2D6 Inhibitor(Computed by SwissADME) | Yes |
CYP3A4 Inhibitor(Computed by SwissADME) | No |
log Kp(Skin Permeation)(Computed by SwissADME) | -4.75 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 |