Basic information about inhibitors

IPAD-DB ID	C00707
Name	Rosmarinic acid
Category	Natural compounds
2D Structure
3D Structure
Molecular Formula	C 1 8 H 1 6 O 8
Molecular Weight	360.3 g/mol
IUPAC Name	(2R)-3-(3, 4-dihydroxyphenyl)-2-[(E)-3-(3, 4-dihydroxyphenyl)prop-2-enoyl]oxypropanoic acid
InChI	InChI=1S/C18H16O8/c19-12-4-1-10(7-14(12)21)3-6-17(23)26-16(18(24)25)9-11-2-5-13(20)15(22)8-11/h1-8, 16, 19-22H, 9H2, (H, 24, 25)/b6-3+/t16-/m1/s1
InChIKey	DOUMFZQKYFQNTF-WUTVXBCWSA-N
Canonical SMILES	C1=CC(=C(C=C1CC(C(=O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)O)O
PubChem CID	5281792
DrugBank Accession Number	-
CAS Registry Number	20283-92-5

Biological activity data

Ki	-
EC50	-
IC50	-
Inhibition	＜10%(10μM XOD inhibition), 27%(100μM XOD inhibition)
Toxicity	-
ROS(reactive oxygen species)	47%(100μM DPPH radical scavenging activity), 66%(500μM DPPH radical scavenging activity)
Metal Chelating	-
BBB(blood-brain barrier)	-
Target Protein	Aβ1-42
Effects	-
Research Models	Molecular docking
Main Source	-
Ref. Link

Physicochemical properties

Molecular Weight(Computed by SwissADME)	360.31
Hac(Computed by SwissADME)	26
Volume(Computed by ADMETlab 2.0)	349.365
Density(Computed by ADMETlab 2.0)	1.031
nRing(Computed by ADMETlab 2.0)	2
MaxRing(Computed by ADMETlab 2.0)	6
nHet(Computed by ADMETlab 2.0)	8
fChar(Computed by ADMETlab 2.0)	0
nRig(Computed by ADMETlab 2.0)	15
Flexibility(Computed by ADMETlab 2.0)	0.467
Stero Centers(Computed by ADMETlab 2.0)	1
LogS(Computed by ADMETlab 2.0)	-2.432
LogD(Computed by ADMETlab 2.0)	1.65

ADMET properties

logP(Computed by ADMETlab 2.0)	1.775
TPSA(Computed by SwissADME)	144.52
Hbond Acceptor(Computed by SwissADME)	8
Hbond Donor(Computed by SwissADME)	5
Rotatable Bonds(Computed by SwissADME)	7

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)	No
CYP2D6 Inhibitor(Computed by SwissADME)	No
CYP3A4 Inhibitor(Computed by SwissADME)	No
log Kp(Skin Permeation)(Computed by SwissADME)	-6.82

Druglikeness

Lipinski(Computed by SwissADME)	0
Ghose(Computed by SwissADME)	0
Veber(Computed by SwissADME)	1
Egan(Computed by SwissADME)	1
Muegge(Computed by SwissADME)	0
Bioavailability Score(Computed by SwissADME)	0.56