Basic information about inhibitors

IPAD-DB ID	C00643
Name	L-theanine
Category	Natural compounds
2D Structure
3D Structure
Molecular Formula	C 7 H 1 4 N 2 O 3
Molecular Weight	174.20g/mol
IUPAC Name	(2S)-2-amino-5-(ethylamino)-5-oxopentanoic acid
InChI	InChI=1S/C7H14N2O3/c1-2-9-6(10)4-3-5(8)7(11)12/h5H, 2-4, 8H2, 1H3, (H, 9, 10)(H, 11, 12)/t5-/m0/s1
InChIKey	DATAGRPVKZEWHA-YFKPBYRVSA-N
Canonical SMILES	CCNC(=O)CCC(C(=O)O)N
PubChem CID	439378
DrugBank Accession Number	-
CAS Registry Number	3081-61-6

Biological activity data

Ki	-
EC50	-
IC50	-
Inhibition	-
Toxicity	-
ROS(reactive oxygen species)	-
Metal Chelating	-
BBB(blood-brain barrier)	-
Target Protein	Aβ
Effects	-
Research Models	-
Main Source	From green tea and black tea
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Physicochemical properties

Molecular Weight(Computed by SwissADME)	174.2
Hac(Computed by SwissADME)	12
Volume(Computed by ADMETlab 2.0)	172.72
Density(Computed by ADMETlab 2.0)	1.008
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)	3
Stero Centers(Computed by ADMETlab 2.0)	1
LogS(Computed by ADMETlab 2.0)	-0.84
LogD(Computed by ADMETlab 2.0)	-1.078

ADMET properties

logP(Computed by ADMETlab 2.0)	-0.69
TPSA(Computed by SwissADME)	92.42 Ų
Hbond Acceptor(Computed by SwissADME)	4
Hbond Donor(Computed by SwissADME)	3
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)	-6.58 cm/s

Druglikeness

Lipinski(Computed by SwissADME)	Yes, 0 violation
Ghose(Computed by SwissADME)	No, 1 violation: WLOGP<-0.4
Veber(Computed by SwissADME)	Yes
Egan(Computed by SwissADME)	Yes
Muegge(Computed by SwissADME)	No, 2 violations: MW<200, XLOGP3<-2
Bioavailability Score(Computed by SwissADME)	0.55