Basic information about inhibitors

IPAD-DB ID	C00949
Name	Salvianolic Acid A
Category	Natural compounds
2D Structure
3D Structure
Molecular Formula	C 2 6 H 2 2 O 1 0
Molecular Weight	494.4g/mol
IUPAC Name	(2R)-3-(3, 4-dihydroxyphenyl)-2-[(E)-3-[2-[(E)-2-(3, 4-dihydroxyphenyl)ethenyl]-3, 4-dihydroxyphenyl]prop-2-enoyl]oxypropanoic acid
InChI	InChI=1S/C26H22O10/c27-18-7-2-14(11-21(18)30)1-6-17-16(4-9-20(29)25(17)33)5-10-24(32)36-23(26(34)35)13-15-3-8-19(28)22(31)12-15/h1-12, 23, 27-31, 33H, 13H2, (H, 34, 35)/b6-1+, 10-5+/t23-/m1/s1
InChIKey	YMGFTDKNIWPMGF-UCPJVGPRSA-N
Canonical SMILES	C1=CC(=C(C=C1CC(C(=O)O)OC(=O)C=CC2=C(C(=C(C=C2)O)O)C=CC3=CC(=C(C=C3)O)O)O)O
PubChem CID	5281793
DrugBank Accession Number	-
CAS Registry Number	96574-01-5

Biological activity data

Ki	-
EC50	-
IC50	-
Inhibition	-
Toxicity	-
ROS(reactive oxygen species)	-
Metal Chelating	-
BBB(blood-brain barrier)	-
Target Protein	Aβ42 pentamer
Effects	-
Research Models	Ensemble docking and molecular dynamics (MD) simulations
Main Source	-
Ref. Link

Physicochemical properties

Molecular Weight(Computed by SwissADME)	494.45
Hac(Computed by SwissADME)	36
Volume(Computed by ADMETlab 2.0)	486.211
Density(Computed by ADMETlab 2.0)	1.016
nRing(Computed by ADMETlab 2.0)	3
MaxRing(Computed by ADMETlab 2.0)	6
nHet(Computed by ADMETlab 2.0)	10
fChar(Computed by ADMETlab 2.0)	0
nRig(Computed by ADMETlab 2.0)	22
Flexibility(Computed by ADMETlab 2.0)	0.409
Stero Centers(Computed by ADMETlab 2.0)	1
LogS(Computed by ADMETlab 2.0)	-3.203
LogD(Computed by ADMETlab 2.0)	2.494

ADMET properties

logP(Computed by ADMETlab 2.0)	3.34
TPSA(Computed by SwissADME)	184.98 Ų
Hbond Acceptor(Computed by SwissADME)	10
Hbond Donor(Computed by SwissADME)	7
Rotatable Bonds(Computed by SwissADME)	9

Pharmacokinetics

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)	Yes
CYP2D6 Inhibitor(Computed by SwissADME)	No
CYP3A4 Inhibitor(Computed by SwissADME)	No
log Kp(Skin Permeation)(Computed by SwissADME)	-6.53 cm/s

Druglikeness

Lipinski(Computed by SwissADME)	Yes, 1 violation: NHorOH>5
Ghose(Computed by SwissADME)	No, 2 violations: MW>480, MR>130
Veber(Computed by SwissADME)	No, 1 violation: TPSA>140
Egan(Computed by SwissADME)	No, 1 violation: TPSA>131.6
Muegge(Computed by SwissADME)	No, 2 violations: TPSA>150, H-don>5
Bioavailability Score(Computed by SwissADME)	0.11