Basic information about inhibitors

IPAD-DB ID	C00916
Name	Tetrahydrofolic acid
Category	Natural compounds
2D Structure
3D Structure
Molecular Formula	C 1 9 H 2 3 N 7 O 6
Molecular Weight	445.4g/mol
IUPAC Name	(2S)-2-[[4-[(2-amino-4-oxo-5, 6, 7, 8-tetrahydro-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid
InChI	InChI=1S/C19H23N7O6/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, 11-12, 21, 23H, 5-8H2, (H, 24, 29)(H, 27, 28)(H, 31, 32)(H4, 20, 22, 25, 26, 30)/t11?, 12-/m0/s1
InChIKey	MSTNYGQPCMXVAQ-KIYNQFGBSA-N
Canonical SMILES	C1C(NC2=C(N1)N=C(NC2=O)N)CNC3=CC=C(C=C3)C(=O)NC(CCC(=O)O)C(=O)O
PubChem CID	135444742
DrugBank Accession Number	-
CAS Registry Number	135-16-0

Biological activity data

Ki	-
EC50	-
IC50	-
Inhibition	-
Toxicity	-
ROS(reactive oxygen species)	-
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)	445.43
Hac(Computed by SwissADME)	32
Volume(Computed by ADMETlab 2.0)	417.501
Density(Computed by ADMETlab 2.0)	1.066
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)	2
LogS(Computed by ADMETlab 2.0)	-4.642
LogD(Computed by ADMETlab 2.0)	-0.46

ADMET properties

logP(Computed by ADMETlab 2.0)	-0.28
TPSA(Computed by SwissADME)	211.56 Ų
Hbond Acceptor(Computed by SwissADME)	7
Hbond Donor(Computed by SwissADME)	8
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)	-9.46 cm/s

Druglikeness

Lipinski(Computed by SwissADME)	No, 2 violations: NorO>10, NHorOH>5
Ghose(Computed by SwissADME)	No, 1 violation: WLOGP<-0.4
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