IPAD-DB ID | C00025 |
Name | 4-Hydroxy-3-methoxybenzaldehyde (vanillin) |
Category | Natural compounds |
2D Structure |
|
3D Structure | |
Molecular Formula | C 8 H 8 O 3 |
Molecular Weight | 152.15g/mol |
IUPAC Name | 4-hydroxy-3-methoxybenzaldehyde |
InChI | InChI=1S/C8H8O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-5, 10H, 1H3 |
InChIKey | MWOOGOJBHIARFG-UHFFFAOYSA-N |
Canonical SMILES | COC1=C(C=CC(=C1)C=O)O |
PubChem CID | 1183 |
DrugBank Accession Number | - |
CAS Registry Number | 121-33-5 |
Molecular Weight(Computed by SwissADME) | 152.15 |
Hac(Computed by SwissADME) | 11 |
Volume(Computed by ADMETlab 2.0) | 154.193 |
Density(Computed by ADMETlab 2.0) | 0.986 |
nRing(Computed by ADMETlab 2.0) | 1 |
MaxRing(Computed by ADMETlab 2.0) | 6 |
nHet(Computed by ADMETlab 2.0) | 3 |
fChar(Computed by ADMETlab 2.0) | 0 |
nRig(Computed by ADMETlab 2.0) | 7 |
Flexibility(Computed by ADMETlab 2.0) | 0.286 |
Stero Centers(Computed by ADMETlab 2.0) | 0 |
LogS(Computed by ADMETlab 2.0) | -1.516 |
LogD(Computed by ADMETlab 2.0) | 1.094 |
logP(Computed by ADMETlab 2.0) | 1.096 |
TPSA(Computed by SwissADME) | 46.53 |
Hbond Acceptor(Computed by SwissADME) | 3 |
Hbond Donor(Computed by SwissADME) | 1 |
Rotatable Bonds(Computed by SwissADME) | 2 |
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) | 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) | -6.37 |
Lipinski(Computed by SwissADME) | 0 |
Ghose(Computed by SwissADME) | 2 |
Veber(Computed by SwissADME) | 0 |
Egan(Computed by SwissADME) | 0 |
Muegge(Computed by SwissADME) | 1 |
Bioavailability Score(Computed by SwissADME) | 0.55 |