Detailed Information for C00469

Basic information about inhibitors

IPAD-DB ID C00469
Name Salvianic acid A
Category Natural compounds
2D Structure
3D Structure
Molecular Formula C 9 H 1 0 O 5
Molecular Weight 198.17g/mol
IUPAC Name (2R)-3-(3, 4-dihydroxyphenyl)-2-hydroxypropanoic acid
InChI InChI=1S/C9H10O5/c10-6-2-1-5(3-7(6)11)4-8(12)9(13)14/h1-3, 8, 10-12H, 4H2, (H, 13, 14)/t8-/m1/s1
InChIKey PAFLSMZLRSPALU-MRVPVSSYSA-N
Canonical SMILES C1=CC(=C(C=C1CC(C(=O)O)O)O)O
PubChem CID 11600642
DrugBank Accession Number -
CAS Registry Number 76822-21-4

Biological activity data

Ki -
EC50 -
IC50 -
Inhibition -
Toxicity -
ROS(reactive oxygen species) -
Metal Chelating -
BBB(blood-brain barrier) -
Target Protein Amylin Amyloid
Effects -
Research Models -
Main Source -
Ref. Link

Physicochemical properties

Molecular Weight(Computed by SwissADME) 198.17
Hac(Computed by SwissADME) 14
Volume(Computed by ADMETlab 2.0) 189.069
Density(Computed by ADMETlab 2.0) 1.048
nRing(Computed by ADMETlab 2.0) 1
MaxRing(Computed by ADMETlab 2.0) 6
nHet(Computed by ADMETlab 2.0) 5
fChar(Computed by ADMETlab 2.0) 0
nRig(Computed by ADMETlab 2.0) 7
Flexibility(Computed by ADMETlab 2.0) 0.429
Stero Centers(Computed by ADMETlab 2.0) 0
LogS(Computed by ADMETlab 2.0) -0.374
LogD(Computed by ADMETlab 2.0) -0.557

ADMET properties

logP(Computed by ADMETlab 2.0) 0.09
TPSA(Computed by SwissADME) 97.99 Ų
Hbond Acceptor(Computed by SwissADME) 5
Hbond Donor(Computed by SwissADME) 4
Rotatable Bonds(Computed by SwissADME) 3

Pharmacokinetics

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) -6.41 cm/s

Druglikeness

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) 0.56