IPAD-DB ID | C00333 |
Name | Fungerin |
Category | Natural compounds |
2D Structure |
|
3D Structure | |
Molecular Formula | C 1 3 H 1 8 N 2 O 2 |
Molecular Weight | 234.29 g/mol |
IUPAC Name | methyl (E)-3-[1-methyl-5-(3-methylbut-2-enyl)imidazol-4-yl]prop-2-enoate |
InChI | InChI=1S/C13H18N2O2/c1-10(2)5-7-12-11(14-9-15(12)3)6-8-13(16)17-4/h5-6, 8-9H, 7H2, 1-4H3/b8-6+ |
InChIKey | LLJZWVUHEIKSRC-SOFGYWHQSA-N |
Canonical SMILES | CC(=CCC1=C(N=CN1C)C=CC(=O)OC)C |
PubChem CID | 10082774 |
DrugBank Accession Number | - |
CAS Registry Number | - |
Molecular Weight(Computed by SwissADME) | 234.29 |
Hac(Computed by SwissADME) | 17 |
Volume(Computed by ADMETlab 2.0) | 251.239 |
Density(Computed by ADMETlab 2.0) | 0.932 |
nRing(Computed by ADMETlab 2.0) | 1 |
MaxRing(Computed by ADMETlab 2.0) | 5 |
nHet(Computed by ADMETlab 2.0) | 4 |
fChar(Computed by ADMETlab 2.0) | 0 |
nRig(Computed by ADMETlab 2.0) | 8 |
Flexibility(Computed by ADMETlab 2.0) | 0.625 |
Stero Centers(Computed by ADMETlab 2.0) | 0 |
LogS(Computed by ADMETlab 2.0) | -2.442 |
LogD(Computed by ADMETlab 2.0) | 2.27 |
logP(Computed by ADMETlab 2.0) | 2.548 |
TPSA(Computed by SwissADME) | 44.12 |
Hbond Acceptor(Computed by SwissADME) | 3 |
Hbond Donor(Computed by SwissADME) | 0 |
Rotatable Bonds(Computed by SwissADME) |
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) | -6.1 |
Lipinski(Computed by SwissADME) | 0 |
Ghose(Computed by SwissADME) | 0 |
Veber(Computed by SwissADME) | 0 |
Egan(Computed by SwissADME) | 0 |
Muegge(Computed by SwissADME) | 0 |
Bioavailability Score(Computed by SwissADME) | 0.55 |