Basic information about inhibitors

IPAD-DB ID	C01118
Name	Folic Acid
Category	Natural compounds
2D Structure
3D Structure
Molecular Formula	C 1 9 H 1 9 N 7 O 6
Molecular Weight	441.4g/mol
IUPAC Name	(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid
InChI	InChI=1S/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4, 8, 12, 21H, 5-7H2, (H, 24, 29)(H, 27, 28)(H, 31, 32)(H3, 20, 22, 25, 26, 30)/t12-/m0/s1
InChIKey	OVBPIULPVIDEAO-LBPRGKRZSA-N
Canonical SMILES	C1=CC(=CC=C1C(=O)NC(CCC(=O)O)C(=O)O)NCC2=CN=C3C(=N2)C(=O)NC(=N3)N
PubChem CID	135398658
DrugBank Accession Number	-
CAS Registry Number	59-30-3

Biological activity data

Ki	-
EC50	-
IC50	-
Inhibition	-
Toxicity	-
ROS(reactive oxygen species)	-
Metal Chelating	-
BBB(blood-brain barrier)	PASS
Target Protein	Tau amyloid fibril
Effects	(1) Folic acid could interact with Tau through a spontaneous binding process, mainly by hydrophobic forces, and this interaction leads to a decline in protein-protein interactions through stabilizing its native state, limiting successful Tau–seed oligomerization and consequently decelerating polymerization of Tau amyloid aggregates,
Research Models	E. coli BL21 (DE3), molecular docking,
Main Source	Many types of foods, including yeast extracts, Marmite, liver, kidney, leafy green vegetables, and citrus fruits
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Physicochemical properties

Molecular Weight(Computed by SwissADME)	441.4
Hac(Computed by SwissADME)	32
Volume(Computed by ADMETlab 2.0)	412.228
Density(Computed by ADMETlab 2.0)	1.07
nRing(Computed by ADMETlab 2.0)	3
MaxRing(Computed by ADMETlab 2.0)	10
nHet(Computed by ADMETlab 2.0)	13
fChar(Computed by ADMETlab 2.0)	0
nRig(Computed by ADMETlab 2.0)	22
Flexibility(Computed by ADMETlab 2.0)	0.455
Stero Centers(Computed by ADMETlab 2.0)	1
LogS(Computed by ADMETlab 2.0)	-3.899
LogD(Computed by ADMETlab 2.0)	-0.734

ADMET properties

logP(Computed by ADMETlab 2.0)	-2.489
TPSA(Computed by SwissADME)	213.28
Hbond Acceptor(Computed by SwissADME)	9
Hbond Donor(Computed by SwissADME)	6
Rotatable Bonds(Computed by SwissADME)	10

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)	-9.76

Druglikeness

Lipinski(Computed by SwissADME)	2
Ghose(Computed by SwissADME)	0
Veber(Computed by SwissADME)	1
Egan(Computed by SwissADME)	1
Muegge(Computed by SwissADME)	2
Bioavailability Score(Computed by SwissADME)	0.11