IPAD-DB ID | C00306 |
Name | Tenuazonic acid |
Category | Natural compounds |
2D Structure |
|
3D Structure | |
Molecular Formula | C 1 0 H 1 5 N O 3 |
Molecular Weight | 197.23 g/mol |
IUPAC Name | 4-acetyl-2-butan-2-yl-3-hydroxy-1, 2-dihydropyrrol-5-one |
InChI | InChI=1S/C10H15NO3/c1-4-5(2)8-9(13)7(6(3)12)10(14)11-8/h5, 8, 13H, 4H2, 1-3H3, (H, 11, 14) |
InChIKey | CEIZFXOZIQNICU-UHFFFAOYSA-N |
Canonical SMILES | CCC(C)C1C(=C(C(=O)N1)C(=O)C)O |
PubChem CID | 54678599 |
DrugBank Accession Number | - |
CAS Registry Number | 128892-49-9 |
Molecular Weight(Computed by SwissADME) | 197.23 |
Hac(Computed by SwissADME) | 14 |
Volume(Computed by ADMETlab 2.0) | 202.418 |
Density(Computed by ADMETlab 2.0) | 0.974 |
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) | 6 |
Flexibility(Computed by ADMETlab 2.0) | 0.5 |
Stero Centers(Computed by ADMETlab 2.0) | 1 |
LogS(Computed by ADMETlab 2.0) | -2.836 |
LogD(Computed by ADMETlab 2.0) | 1.555 |
logP(Computed by ADMETlab 2.0) | 2.724 |
TPSA(Computed by SwissADME) | 66.4 |
Hbond Acceptor(Computed by SwissADME) | 3 |
Hbond Donor(Computed by SwissADME) | 2 |
Rotatable Bonds(Computed by SwissADME) |
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) | No |
CYP2C19 Inhibitor(Computed by SwissADME) | No |
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) | -6.67 |
Lipinski(Computed by SwissADME) | 0 |
Ghose(Computed by SwissADME) | 0 |
Veber(Computed by SwissADME) | 0 |
Egan(Computed by SwissADME) | 0 |
Muegge(Computed by SwissADME) | 1 |
Bioavailability Score(Computed by SwissADME) | 0.85 |