Basic information about inhibitors

IPAD-DB ID	C00391
Name	Maritidine
Category	Natural compounds
2D Structure
3D Structure
Molecular Formula	C 1 7 H 2 1 N O 3
Molecular Weight	287.35 g/mol
IUPAC Name	(1R, 10S, 12S)-4, 5-dimethoxy-9-azatetracyclo[7.5.2.01, 10.02, 7]hexadeca-2, 4, 6, 13-tetraen-12-ol
InChI	InChI=1S/C17H21NO3/c1-20-14-7-11-10-18-6-5-17(13(11)9-15(14)21-2)4-3-12(19)8-16(17)18/h3-4, 7, 9, 12, 16, 19H, 5-6, 8, 10H2, 1-2H3/t12-, 16+, 17+/m1/s1
InChIKey	XABKULUGCCNEKX-DQYPLSBCSA-N
Canonical SMILES	COC1=C(C=C2C(=C1)CN3CCC24C3CC(C=C4)O)OC
PubChem CID	11185307
DrugBank Accession Number	-
CAS Registry Number	-

Biological activity data

Ki	active-site 1DX6: 519.37 nM, active-site 1EVE: 375.94 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
Ref. Link

Physicochemical properties

Molecular Weight(Computed by SwissADME)	287.35
Hac(Computed by SwissADME)	21
Volume(Computed by ADMETlab 2.0)	295.184
Density(Computed by ADMETlab 2.0)	0.973
nRing(Computed by ADMETlab 2.0)	4
MaxRing(Computed by ADMETlab 2.0)	11
nHet(Computed by ADMETlab 2.0)	4
fChar(Computed by ADMETlab 2.0)	0
nRig(Computed by ADMETlab 2.0)	19
Flexibility(Computed by ADMETlab 2.0)	0.105
Stero Centers(Computed by ADMETlab 2.0)	4
LogS(Computed by ADMETlab 2.0)	-1.435
LogD(Computed by ADMETlab 2.0)	1.185

ADMET properties

logP(Computed by ADMETlab 2.0)	1.85
TPSA(Computed by SwissADME)	41.93 Ų
Hbond Acceptor(Computed by SwissADME)	4
Hbond Donor(Computed by SwissADME)	1
Rotatable Bonds(Computed by SwissADME)	2

Pharmacokinetics

GI Absorption(Computed by SwissADME)	High
BBB(blood-brain barrier) Permeant(Computed by SwissADME)	Yes
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)	Yes
CYP3A4 Inhibitor(Computed by SwissADME)	No
log Kp(Skin Permeation)(Computed by SwissADME)	-6.75 cm/s

Druglikeness

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