Basic information about inhibitors

IPAD-DB ID	C00373
Name	Vittatine
Category	Natural compounds
2D Structure
3D Structure
Molecular Formula	C 1 6 H 1 7 N O 3
Molecular Weight	271.31g/mol
IUPAC Name	(1R, 13S, 15S)-5, 7-dioxa-12-azapentacyclo[10.5.2.01, 13.02, 10.04, 8]nonadeca-2, 4(8), 9, 16-tetraen-15-ol
InChI	InChI=1S/C16H17NO3/c18-11-1-2-16-3-4-17(15(16)6-11)8-10-5-13-14(7-12(10)16)20-9-19-13/h1-2, 5, 7, 11, 15, 18H, 3-4, 6, 8-9H2/t11-, 15+, 16+/m1/s1
InChIKey	RPAORVSEYNOMBR-RLCCDNCMSA-N
Canonical SMILES	C1CN2CC3=CC4=C(C=C3C15C2CC(C=C5)O)OCO4
PubChem CID	443693
DrugBank Accession Number	-
CAS Registry Number	510-69-0

Biological activity data

Ki	active-site 1DX6: 583.07 nM, active-site 1EVE: 349.63 nM,
EC50	-
IC50	-
Inhibition	-
Toxicity	-
ROS(reactive oxygen species)	-
Metal Chelating	-
BBB(blood-brain barrier)	-
Target Protein	Acetylcholinesterase (AChE)
Effects	-
Research Models	In Vitro, Molecular-docking
Main Source	From Zephyranthes carinata
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Physicochemical properties

Molecular Weight(Computed by SwissADME)	271.31
Hac(Computed by SwissADME)	20
Volume(Computed by ADMETlab 2.0)	269.332
Density(Computed by ADMETlab 2.0)	1.007
nRing(Computed by ADMETlab 2.0)	5
MaxRing(Computed by ADMETlab 2.0)	14
nHet(Computed by ADMETlab 2.0)	4
fChar(Computed by ADMETlab 2.0)	0
nRig(Computed by ADMETlab 2.0)	23
Flexibility(Computed by ADMETlab 2.0)	0
Stero Centers(Computed by ADMETlab 2.0)	4
LogS(Computed by ADMETlab 2.0)	-1.711
LogD(Computed by ADMETlab 2.0)	1.097

ADMET properties

logP(Computed by ADMETlab 2.0)	1.327
TPSA(Computed by SwissADME)	41.93
Hbond Acceptor(Computed by SwissADME)	4
Hbond Donor(Computed by SwissADME)	1
Rotatable Bonds(Computed by SwissADME)	0

Pharmacokinetics

GI Absorption(Computed by SwissADME)	High
BBB(blood-brain barrier) Permeant(Computed by SwissADME)	Yes
P-gp Substrate(Computed by SwissADME)	Yes
CYP1A2 Inhibitor(Computed by SwissADME)	No
CYP2C19 Inhibitor(Computed by SwissADME)	No
CYP2C9 Inhibitor(Computed by SwissADME)	No
CYP2D6 Inhibitor(Computed by SwissADME)	Yes
CYP3A4 Inhibitor(Computed by SwissADME)	No
log Kp(Skin Permeation)(Computed by SwissADME)	-6.74

Druglikeness

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