Basic information about inhibitors

IPAD-DB ID	D00809
Name	3-nitropropionic acid
Category	Drugs
2D Structure
3D Structure
Molecular Formula	C 3 H 5 N O 4
Molecular Weight	119.08
IUPAC Name	3-nitropropanoic acid
InChI	InChI=1S/C3H5NO4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)
InChIKey	WBLZUCOIBUDNBV-UHFFFAOYSA-N
Canonical SMILES	C(C[N+](=O)[O-])C(=O)O
PubChem CID	1678
DrugBank Accession Number	-
CAS Registry Number	-

Biological activity data

Ki	-
EC50	-
IC50	-
Inhibition	-
Toxicity	-
ROS(reactive oxygen species)	-
Metal Chelating	-
BBB(blood-brain barrier)	-
Target Protein	Acetylcholinesterase (AChE)
Effects	-
Research Models	-
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Physicochemical properties

Molecular Weight(Computed by SwissADME)	119.08
Hac(Computed by SwissADME)	8
Volume(Computed by ADMETlab 2.0)	101.329
Density(Computed by ADMETlab 2.0)	1.175
nRing(Computed by ADMETlab 2.0)	0
MaxRing(Computed by ADMETlab 2.0)	0
nHet(Computed by ADMETlab 2.0)	5
fChar(Computed by ADMETlab 2.0)	0
nRig(Computed by ADMETlab 2.0)	2
Flexibility(Computed by ADMETlab 2.0)	1.5
Stero Centers(Computed by ADMETlab 2.0)	0
LogS(Computed by ADMETlab 2.0)	0.564
LogD(Computed by ADMETlab 2.0)	-0.215

ADMET properties

logP(Computed by ADMETlab 2.0)	-0.307
TPSA(Computed by SwissADME)	83.12
Hbond Acceptor(Computed by SwissADME)	4
Hbond Donor(Computed by SwissADME)	1
Rotatable Bonds(Computed by SwissADME)	3

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)	-7.37

Druglikeness

Lipinski(Computed by SwissADME)	0
Ghose(Computed by SwissADME)	3
Veber(Computed by SwissADME)	0
Egan(Computed by SwissADME)	0
Muegge(Computed by SwissADME)	2
Bioavailability Score(Computed by SwissADME)	0.56