IPAD-DB ID | S00829 |
Name | 2-(3, 4-Dihydroxyphenyl)ethyl 3-phenylpropanoate |
Category | Synthetic compounds |
2D Structure |
|
3D Structure | |
Molecular Formula | C 1 7 H 1 8 O 4 |
Molecular Weight | 286.32 g/mol |
IUPAC Name | 2-(3, 4-dihydroxyphenyl)ethyl 3-phenylpropanoate |
InChI | InChI=1S/C17H18O4/c18-15-8-6-14(12-16(15)19)10-11-21-17(20)9-7-13-4-2-1-3-5-13/h1-6, 8, 12, 18-19H, 7, 9-11H2 |
InChIKey | BAOQYBMFTWKHLF-UHFFFAOYSA-N |
Canonical SMILES | C1=CC=C(C=C1)CCC(=O)OCCC2=CC(=C(C=C2)O)O |
PubChem CID | 145973156 |
DrugBank Accession Number | - |
CAS Registry Number | - |
Molecular Weight(Computed by SwissADME) | 286.32 |
Hac(Computed by SwissADME) | 21 |
Volume(Computed by ADMETlab 2.0) | 302.181 |
Density(Computed by ADMETlab 2.0) | 0.947 |
nRing(Computed by ADMETlab 2.0) | 2 |
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) | 13 |
Flexibility(Computed by ADMETlab 2.0) | 0.538 |
Stero Centers(Computed by ADMETlab 2.0) | 0 |
LogS(Computed by ADMETlab 2.0) | -3.503 |
LogD(Computed by ADMETlab 2.0) | 3.278 |
logP(Computed by ADMETlab 2.0) | 3.011 |
TPSA(Computed by SwissADME) | 66.76 |
Hbond Acceptor(Computed by SwissADME) | 4 |
Hbond Donor(Computed by SwissADME) | 2 |
Rotatable Bonds(Computed by SwissADME) | 7 |
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) | Yes |
CYP3A4 Inhibitor(Computed by SwissADME) | No |
log Kp(Skin Permeation)(Computed by SwissADME) | -6.22 |
Lipinski(Computed by SwissADME) | 0 |
Ghose(Computed by SwissADME) | 0 |
Veber(Computed by SwissADME) | 0 |
Egan(Computed by SwissADME) | 0 |
Muegge(Computed by SwissADME) | 0 |
Bioavailability Score(Computed by SwissADME) | 0.55 |