IPAD-DB ID | C00472 |
Name | M-Coumaric acid |
Category | Natural compounds |
2D Structure |
|
3D Structure | |
Molecular Formula | C 9 H 8 O 3 |
Molecular Weight | 164.16g/mol |
IUPAC Name | (E)-3-(3-hydroxyphenyl)prop-2-enoic acid |
InChI | InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6, 10H, (H, 11, 12)/b5-4+ |
InChIKey | KKSDGJDHHZEWEP-SNAWJCMRSA-N |
Canonical SMILES | C1=CC(=CC(=C1)O)C=CC(=O)O |
PubChem CID | 637541 |
DrugBank Accession Number | - |
CAS Registry Number | 14755-02-3, 588-30-7 |
Molecular Weight(Computed by SwissADME) | 164.16 |
Hac(Computed by SwissADME) | 12 |
Volume(Computed by ADMETlab 2.0) | 168.852 |
Density(Computed by ADMETlab 2.0) | 0.972 |
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) | 8 |
Flexibility(Computed by ADMETlab 2.0) | 0.25 |
Stero Centers(Computed by ADMETlab 2.0) | 0 |
LogS(Computed by ADMETlab 2.0) | -1.053 |
LogD(Computed by ADMETlab 2.0) | 1.897 |
logP(Computed by ADMETlab 2.0) | 1.49 |
TPSA(Computed by SwissADME) | 57.53 Ų |
Hbond Acceptor(Computed by SwissADME) | 3 |
Hbond Donor(Computed by SwissADME) | 2 |
Rotatable Bonds(Computed by SwissADME) | 2 |
GI Absorption(Computed by SwissADME) | High |
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) | -6.58 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 |