IPAD-DB ID | C00415 |
Name | Protocatechuic acid |
Category | Natural compounds |
2D Structure |
|
3D Structure | |
Molecular Formula | C 7 H 6 O 4 |
Molecular Weight | 154.12g/mol |
IUPAC Name | 3, 4-dihydroxybenzoic acid |
InChI | InChI=1S/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3, 8-9H, (H, 10, 11) |
InChIKey | YQUVCSBJEUQKSH-UHFFFAOYSA-N |
Canonical SMILES | C1=CC(=C(C=C1C(=O)O)O)O |
PubChem CID | 72 |
DrugBank Accession Number | - |
CAS Registry Number | 99-50-3 |
Molecular Weight(Computed by SwissADME) | 154.12 |
Hac(Computed by SwissADME) | 11 |
Volume(Computed by ADMETlab 2.0) | 145.687 |
Density(Computed by ADMETlab 2.0) | 1.057 |
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) | 7 |
Flexibility(Computed by ADMETlab 2.0) | 0.143 |
Stero Centers(Computed by ADMETlab 2.0) | 0 |
LogS(Computed by ADMETlab 2.0) | -1.396 |
LogD(Computed by ADMETlab 2.0) | 1.003 |
logP(Computed by ADMETlab 2.0) | 0.8 |
TPSA(Computed by SwissADME) | 77.76 Ų |
Hbond Acceptor(Computed by SwissADME) | 4 |
Hbond Donor(Computed by SwissADME) | 3 |
Rotatable Bonds(Computed by SwissADME) | 1 |
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) | -6.84 cm/s |
Lipinski(Computed by SwissADME) | Yes, 0 violation |
Ghose(Computed by SwissADME) | No, 3 violations: MW<160, MR<40, #atoms<20 |
Veber(Computed by SwissADME) | Yes |
Egan(Computed by SwissADME) | Yes |
Muegge(Computed by SwissADME) | No, 1 violation: MW<200 |
Bioavailability Score(Computed by SwissADME) | 0.56 |