Basic information about inhibitors

IPAD-DB ID	C00375
Name	Lycorine
Category	Natural compounds
2D Structure
3D Structure
Molecular Formula	C 1 6 H 1 7 N O 4
Molecular Weight	287.31g/mol
IUPAC Name	(1S, 17S, 18S, 19S)-5, 7-dioxa-12-azapentacyclo[10.6.1.02, 10.04, 8.015, 19]nonadeca-2, 4(8), 9, 15-tetraene-17, 18-diol
InChI	InChI=1S/C16H17NO4/c18-11-3-8-1-2-17-6-9-4-12-13(21-7-20-12)5-10(9)14(15(8)17)16(11)19/h3-5, 11, 14-16, 18-19H, 1-2, 6-7H2/t11-, 14-, 15+, 16+/m0/s1
InChIKey	XGVJWXAYKUHDOO-DANNLKNASA-N
Canonical SMILES	C1CN2CC3=CC4=C(C=C3C5C2C1=CC(C5O)O)OCO4
PubChem CID	72378
DrugBank Accession Number	-
CAS Registry Number	476-28-8

Biological activity data

Ki	active-site 1DX6: 345.12 nM, active-site 1EVE: 288.09 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)	287.31
Hac(Computed by SwissADME)	21
Volume(Computed by ADMETlab 2.0)	278.122
Density(Computed by ADMETlab 2.0)	1.032
nRing(Computed by ADMETlab 2.0)	5
MaxRing(Computed by ADMETlab 2.0)	18
nHet(Computed by ADMETlab 2.0)	5
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)	-2.105
LogD(Computed by ADMETlab 2.0)	1.215

ADMET properties

logP(Computed by ADMETlab 2.0)	0.828
TPSA(Computed by SwissADME)	62.16
Hbond Acceptor(Computed by SwissADME)	5
Hbond Donor(Computed by SwissADME)	2
Rotatable Bonds(Computed by SwissADME)	0

Pharmacokinetics

GI Absorption(Computed by SwissADME)	High
BBB(blood-brain barrier) Permeant(Computed by SwissADME)	No
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)	-8.07

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