Basic information about inhibitors

IPAD-DB ID	C00026
Name	Eserine
Category	Natural compounds
2D Structure
3D Structure
Molecular Formula	C 1 5 H 2 1 N 3 O 2
Molecular Weight	275.35g/mol
IUPAC Name	[(3aR, 8bS)-3, 4, 8b-trimethyl-2, 3a-dihydro-1H-pyrrolo[2, 3-b]indol-7-yl] N-methylcarbamate
InChI	InChI=1S/C15H21N3O2/c1-15-7-8-17(3)13(15)18(4)12-6-5-10(9-11(12)15)20-14(19)16-2/h5-6, 9, 13H, 7-8H2, 1-4H3, (H, 16, 19)/t13-, 15+/m1/s1
InChIKey	PIJVFDBKTWXHHD-HIFRSBDPSA-N
Canonical SMILES	CC12CCN(C1N(C3=C2C=C(C=C3)OC(=O)NC)C)C
PubChem CID	5983
DrugBank Accession Number	-
CAS Registry Number	57-47-6

Biological activity data

Ki	-
EC50	-
IC50	0.04 ± 0.0001 μM(AChE), 0.85 ± 0.001 μM(BChE)
Inhibition	91.29 ± 1.17%(AChE), 82.82 ± 1.09%(BChE)
Toxicity	-
ROS(reactive oxygen species)	-
Metal Chelating	-
BBB(blood-brain barrier)	-
Target Protein	Acetylcholinesterase (AChE)
Effects	-
Research Models	In Vitro
Main Source	-
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Physicochemical properties

Molecular Weight(Computed by SwissADME)	275.35
Hac(Computed by SwissADME)	20
Volume(Computed by ADMETlab 2.0)	282.352
Density(Computed by ADMETlab 2.0)	0.975
nRing(Computed by ADMETlab 2.0)	3
MaxRing(Computed by ADMETlab 2.0)	12
nHet(Computed by ADMETlab 2.0)	5
fChar(Computed by ADMETlab 2.0)	0
nRig(Computed by ADMETlab 2.0)	15
Flexibility(Computed by ADMETlab 2.0)	0.2
Stero Centers(Computed by ADMETlab 2.0)	2
LogS(Computed by ADMETlab 2.0)	-3.207
LogD(Computed by ADMETlab 2.0)	1.756

ADMET properties

logP(Computed by ADMETlab 2.0)	1.616
TPSA(Computed by SwissADME)	44.81
Hbond Acceptor(Computed by SwissADME)	3
Hbond Donor(Computed by SwissADME)	1
Rotatable Bonds(Computed by SwissADME)

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)	-6.86

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