IPAD-DB ID | C00274 |
Name | O-Vanillin |
Category | Natural compounds |
2D Structure |
|
3D Structure | |
Molecular Formula | C 8 H 8 O 3 |
Molecular Weight | 152.15 g/mol |
IUPAC Name | 2-hydroxy-3-methoxybenzaldehyde |
InChI | InChI=1S/C8H8O3/c1-11-7-4-2-3-6(5-9)8(7)10/h2-5, 10H, 1H3 |
InChIKey | JJVNINGBHGBWJH-UHFFFAOYSA-N |
Canonical SMILES | COC1=CC=CC(=C1O)C=O |
PubChem CID | 8991 |
DrugBank Accession Number | - |
CAS Registry Number | 148-53-8 |
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) | -2.001 |
LogD(Computed by ADMETlab 2.0) | 1.164 |
logP(Computed by ADMETlab 2.0) | 1.546 |
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) | -6.26 |
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 |