Basic information about inhibitors

IPAD-DB ID	C00514
Name	Citrulline
Category	Natural compounds
2D Structure
3D Structure
Molecular Formula	C 6 H 1 3 N 3 O 3
Molecular Weight	175.19 g/mol
IUPAC Name	(2S)-2-amino-5-(carbamoylamino)pentanoic acid
InChI	InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H, 1-3, 7H2, (H, 10, 11)(H3, 8, 9, 12)/t4-/m0/s1
InChIKey	RHGKLRLOHDJJDR-BYPYZUCNSA-N
Canonical SMILES	C(CC(C(=O)O)N)CNC(=O)N
PubChem CID	9750
DrugBank Accession Number	DB00155
CAS Registry Number	372-75-8

Biological activity data

Ki	-
EC50	-
IC50	-
Inhibition	-
Toxicity	-
ROS(reactive oxygen species)	-
Metal Chelating	-
BBB(blood-brain barrier)	-
Target Protein	Aβ
Effects	Completely suppress insulin amyloid formation
Research Models	In vitro, kinetic study
Main Source	Watermelon
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Physicochemical properties

Molecular Weight(Computed by SwissADME)	175.19
Hac(Computed by SwissADME)	12
Volume(Computed by ADMETlab 2.0)	166.42
Density(Computed by ADMETlab 2.0)	1.052
nRing(Computed by ADMETlab 2.0)	0
MaxRing(Computed by ADMETlab 2.0)	0
nHet(Computed by ADMETlab 2.0)	6
fChar(Computed by ADMETlab 2.0)	0
nRig(Computed by ADMETlab 2.0)	2
Flexibility(Computed by ADMETlab 2.0)	3
Stero Centers(Computed by ADMETlab 2.0)	1
LogS(Computed by ADMETlab 2.0)	-1.378
LogD(Computed by ADMETlab 2.0)	-1.554

ADMET properties

logP(Computed by ADMETlab 2.0)	-3.609
TPSA(Computed by SwissADME)	118.44
Hbond Acceptor(Computed by SwissADME)	4
Hbond Donor(Computed by SwissADME)	4
Rotatable Bonds(Computed by SwissADME)	6

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)	-9.63

Druglikeness

Lipinski(Computed by SwissADME)	0
Ghose(Computed by SwissADME)	1
Veber(Computed by SwissADME)	0
Egan(Computed by SwissADME)	0
Muegge(Computed by SwissADME)	2
Bioavailability Score(Computed by SwissADME)	0.55