Basic information about inhibitors

IPAD-DB ID	C01262
Name	Gallic Acid
Category	Natural compounds
2D Structure
3D Structure
Molecular Formula	C 7 H 6 O 5
Molecular Weight	170.12 g/mol
IUPAC Name	3, 4, 5-trihydroxybenzoic acid
InChI	InChI=1S/C7H6O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2, 8-10H, (H, 11, 12)
InChIKey	LNTHITQWFMADLM-UHFFFAOYSA-N
Canonical SMILES	C1=C(C=C(C(=C1O)O)O)C(=O)O
PubChem CID	370
DrugBank Accession Number	-
CAS Registry Number	149-91-7

Biological activity data

Ki	-
EC50	-
IC50	-
Inhibition	-
Toxicity	-
ROS(reactive oxygen species)	IC50=7.22 ± 0.6 μM(DPPH)
Metal Chelating	-
BBB(blood-brain barrier)	-
Target Protein	β-site amyloid precursor protein cleaving enzyme 1 (BACE1)
Effects	-
Research Models	In vitro, Molecular docking, Molecular dynamics simulation
Main Source	From Morus macroura fruit
Ref. Link

Physicochemical properties

Molecular Weight(Computed by SwissADME)	170.12
Hac(Computed by SwissADME)	12
Volume(Computed by ADMETlab 2.0)	154.477
Density(Computed by ADMETlab 2.0)	1.101
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)	0.143
Stero Centers(Computed by ADMETlab 2.0)	0
LogS(Computed by ADMETlab 2.0)	-1.22
LogD(Computed by ADMETlab 2.0)	0.343

ADMET properties

logP(Computed by ADMETlab 2.0)	0.5
TPSA(Computed by SwissADME)	97.99 Ų
Hbond Acceptor(Computed by SwissADME)	5
Hbond Donor(Computed by SwissADME)	4
Rotatable Bonds(Computed by SwissADME)	1

Pharmacokinetics

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)	-7.75 cm/s

Druglikeness

Lipinski(Computed by SwissADME)	Yes, 0 violation
Ghose(Computed by SwissADME)	No, 2 violations: MR<40, #atoms<20
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