IPAD-DB ID | C00438 |
Name | Ferulic acid |
Category | Natural compounds |
2D Structure |
|
3D Structure | |
Molecular Formula | C 1 0 H 1 0 O 4 |
Molecular Weight | 194.18 g/mol |
IUPAC Name | (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid |
InChI | InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6, 11H, 1H3, (H, 12, 13)/b5-3+ |
InChIKey | KSEBMYQBYZTDHS-HWKANZROSA-N |
Canonical SMILES | COC1=C(C=CC(=C1)C=CC(=O)O)O |
PubChem CID | 445858 |
DrugBank Accession Number | - |
CAS Registry Number | 537-98-4 |
Molecular Weight(Computed by SwissADME) | 194.18 |
Hac(Computed by SwissADME) | 14 |
Volume(Computed by ADMETlab 2.0) | 194.938 |
Density(Computed by ADMETlab 2.0) | 0.995 |
nRing(Computed by ADMETlab 2.0) | 1 |
MaxRing(Computed by ADMETlab 2.0) | 6 |
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) | 0.375 |
Stero Centers(Computed by ADMETlab 2.0) | 0 |
LogS(Computed by ADMETlab 2.0) | -1.761 |
LogD(Computed by ADMETlab 2.0) | 2.724 |
logP(Computed by ADMETlab 2.0) | 1.5 |
TPSA(Computed by SwissADME) | 66.76 Ų |
Hbond Acceptor(Computed by SwissADME) | 4 |
Hbond Donor(Computed by SwissADME) | 2 |
Rotatable Bonds(Computed by SwissADME) | 3 |
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) | No |
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) | -5.38 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) | No, 1 violation: MW<200 |
Bioavailability Score(Computed by SwissADME) | 0.85 |