IPAD-DB ID | C00425 |
Name | Chlorogenic acide |
Category | Natural compounds |
2D Structure |
|
3D Structure | |
Molecular Formula | C 1 6 H 1 8 O 9 |
Molecular Weight | 354.31 g/mol |
IUPAC Name | (1S, 3R, 4R, 5R)-3-(((E)-3-(3, 4-dihydroxyphenyl)acryloyl)oxy)-1, 4, 5-trihydroxycyclohexane-1-carboxylic acid |
InChI | InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24, 15(22)23)6-11(19)14(12)21/h1-5, 11-12, 14, 17-19, 21, 24H, 6-7H2, (H, 22, 23)/b4-2+/t11-, 12-, 14-, 16+/m1/s1 |
InChIKey | CWVRJTMFETXNAD-JUHZACGLSA-N |
Canonical SMILES | C1C(C(C(CC1(C(=O)O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)O)O |
PubChem CID | 1794427 |
DrugBank Accession Number | DB12029 |
CAS Registry Number | 202650-88-2 |
Molecular Weight(Computed by SwissADME) | 354.31 |
Hac(Computed by SwissADME) | 25 |
Volume(Computed by ADMETlab 2.0) | 331.473 |
Density(Computed by ADMETlab 2.0) | 1.068 |
nRing(Computed by ADMETlab 2.0) | 2 |
MaxRing(Computed by ADMETlab 2.0) | 6 |
nHet(Computed by ADMETlab 2.0) | 9 |
fChar(Computed by ADMETlab 2.0) | 0 |
nRig(Computed by ADMETlab 2.0) | 15 |
Flexibility(Computed by ADMETlab 2.0) | 0.333 |
Stero Centers(Computed by ADMETlab 2.0) | 4 |
LogS(Computed by ADMETlab 2.0) | -1.198 |
LogD(Computed by ADMETlab 2.0) | 0.005 |
logP(Computed by ADMETlab 2.0) | -0.162 |
TPSA(Computed by SwissADME) | 164.75 |
Hbond Acceptor(Computed by SwissADME) | 9 |
Hbond Donor(Computed by SwissADME) | 6 |
Rotatable Bonds(Computed by SwissADME) |
GI Absorption(Computed by SwissADME) | Low |
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) | -8.76 |
Lipinski(Computed by SwissADME) | 1 |
Ghose(Computed by SwissADME) | 1 |
Veber(Computed by SwissADME) | 1 |
Egan(Computed by SwissADME) | 1 |
Muegge(Computed by SwissADME) | 2 |
Bioavailability Score(Computed by SwissADME) | 0.11 |