Basic information about inhibitors

IPAD-DB ID	C00075
Name	Ascorbic acid
Category	Natural compounds
2D Structure
3D Structure
Molecular Formula	C 6 H 8 O 6 o r H C 6 H 7 O 6
Molecular Weight	176.12g/mol
IUPAC Name	(2R)-2-[(1S)-1, 2-dihydroxyethyl]-3, 4-dihydroxy-2H-furan-5-one
InChI	InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2, 5, 7-10H, 1H2/t2-, 5+/m0/s1
InChIKey	CIWBSHSKHKDKBQ-JLAZNSOCSA-N
Canonical SMILES	C(C(C1C(=C(C(=O)O1)O)O)O)O
PubChem CID	54670067
DrugBank Accession Number	-
CAS Registry Number	50-81-7, 6730-29-6, 53262-66-1, 62624-30-0, 24808-52-4

Biological activity data

Ki	-
EC50	-
IC50	14μg/ml(DPPH), 37μg/ml(ABTS), 70μg/ml(AChE), 100μg/ml(BChE),
Inhibition	1000μg/ml: 89.30 ± 0.61%(ABTS), 500μg/ml:80.37 ± 0.54%(ABTS), 250μg/ml: 73.37 ± 0.64%(ABTS), 125μg/ml: 64.45 ± 0.65%(ABTS),
Toxicity	-
ROS(reactive oxygen species)	1000μg/ml:87.90 ± 0.96%(DPPH), 500μg/ml:83.08 ± 0.47 %(DPPH), 250μg/ml:79.85 ± 2.24%(DPPH),
Metal Chelating	-
BBB(blood-brain barrier)	-
Target Protein	Acetylcholinesterase (AChE)
Effects	-
Research Models	In Vitro
Main Source	-
Ref. Link

Physicochemical properties

Molecular Weight(Computed by SwissADME)	176.12
Hac(Computed by SwissADME)	12
Volume(Computed by ADMETlab 2.0)	151.244
Density(Computed by ADMETlab 2.0)	1.164
nRing(Computed by ADMETlab 2.0)	1
MaxRing(Computed by ADMETlab 2.0)	5
nHet(Computed by ADMETlab 2.0)	6
fChar(Computed by ADMETlab 2.0)	0
nRig(Computed by ADMETlab 2.0)	5
Flexibility(Computed by ADMETlab 2.0)	0.4
Stero Centers(Computed by ADMETlab 2.0)	1
LogS(Computed by ADMETlab 2.0)	-0.613
LogD(Computed by ADMETlab 2.0)	-0.436

ADMET properties

logP(Computed by ADMETlab 2.0)	-1.42
TPSA(Computed by SwissADME)	107.22
Hbond Acceptor(Computed by SwissADME)	6
Hbond Donor(Computed by SwissADME)	4
Rotatable Bonds(Computed by SwissADME)	2

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)	-8.54

Druglikeness

Lipinski(Computed by SwissADME)	0
Ghose(Computed by SwissADME)	2
Veber(Computed by SwissADME)	0
Egan(Computed by SwissADME)	0
Muegge(Computed by SwissADME)	1
Bioavailability Score(Computed by SwissADME)	0.56