Basic information about inhibitors

IPAD-DB ID	C00732
Name	Tabersonine
Category	Natural compounds
2D Structure
3D Structure
Molecular Formula	C 2 1 H 2 4 N 2 O 2
Molecular Weight	336.4g/mol
IUPAC Name	methyl (1R, 12R, 19S)-12-ethyl-8, 16-diazapentacyclo[10.6.1.01, 9.02, 7.016, 19]nonadeca-2, 4, 6, 9, 13-pentaene-10-carboxylate
InChI	InChI=1S/C21H24N2O2/c1-3-20-9-6-11-23-12-10-21(19(20)23)15-7-4-5-8-16(15)22-17(21)14(13-20)18(24)25-2/h4-9, 19, 22H, 3, 10-13H2, 1-2H3/t19-, 20-, 21-/m0/s1
InChIKey	FNGGIPWAZSFKCN-ACRUOGEOSA-N
Canonical SMILES	CCC12CC(=C3C4(C1N(CC4)CC=C2)C5=CC=CC=C5N3)C(=O)OC
PubChem CID	20485
DrugBank Accession Number	-
CAS Registry Number	4429-63-4

Biological activity data

Ki	-
EC50	-
IC50	-
Inhibition	-
Toxicity	-
ROS(reactive oxygen species)	-
Metal Chelating	-
BBB(blood-brain barrier)	-
Target Protein	Aβ1-42
Effects	Inhibit Aβ1-42 fibril formation and disintegrate preformed fibrils, reduce Aβ1−42-inflicted cytotoxicity
Research Models	In SH-SY5Y cells, MD
Main Source	Voacanga africana
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Physicochemical properties

Molecular Weight(Computed by SwissADME)	336.43
Hac(Computed by SwissADME)	25
Volume(Computed by ADMETlab 2.0)	352.745
Density(Computed by ADMETlab 2.0)	0.953
nRing(Computed by ADMETlab 2.0)	5
MaxRing(Computed by ADMETlab 2.0)	18
nHet(Computed by ADMETlab 2.0)	4
fChar(Computed by ADMETlab 2.0)	0
nRig(Computed by ADMETlab 2.0)	24
Flexibility(Computed by ADMETlab 2.0)	0.125
Stero Centers(Computed by ADMETlab 2.0)	4
LogS(Computed by ADMETlab 2.0)	-3.489
LogD(Computed by ADMETlab 2.0)	2.909

ADMET properties

logP(Computed by ADMETlab 2.0)	2.623
TPSA(Computed by SwissADME)	41.57
Hbond Acceptor(Computed by SwissADME)	3
Hbond Donor(Computed by SwissADME)	1
Rotatable Bonds(Computed by SwissADME)	3

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)	Yes
CYP2C9 Inhibitor(Computed by SwissADME)	Yes
CYP2D6 Inhibitor(Computed by SwissADME)	Yes
CYP3A4 Inhibitor(Computed by SwissADME)	Yes
log Kp(Skin Permeation)(Computed by SwissADME)	-5.96

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