Basic information about inhibitors

IPAD-DB ID	C00395
Name	Oxopowelline
Category	Natural compounds
2D Structure
3D Structure
Molecular Formula	C 1 7 H 1 7 N O 4
Molecular Weight	299.32g/mol
IUPAC Name	9-methoxy-5, 7-dioxa-12-azapentacyclo[10.5.2.01, 13.02, 10.04, 8]nonadeca-2, 4(8), 9, 16-tetraen-15-one
InChI	InChI=1S/C17H17NO4/c1-20-15-11-8-18-5-4-17(3-2-10(19)6-14(17)18)12(11)7-13-16(15)22-9-21-13/h2-3, 7, 14H, 4-6, 8-9H2, 1H3
InChIKey	AUFQSBYPWHHSHK-UHFFFAOYSA-N
Canonical SMILES	COC1=C2CN3CCC4(C3CC(=O)C=C4)C2=CC5=C1OCO5
PubChem CID	626982
DrugBank Accession Number	-
CAS Registry Number	-

Biological activity data

Ki	-
EC50	-
IC50	-
Inhibition	-
Toxicity	-
ROS(reactive oxygen species)	-
Metal Chelating	-
BBB(blood-brain barrier)	-
Target Protein	Acetylcholinesterase (AChE)
Effects	-
Research Models	-
Main Source	From Eucharis bonplandii and Crinum jagus
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Physicochemical properties

Molecular Weight(Computed by SwissADME)	299.32
Hac(Computed by SwissADME)	22
Volume(Computed by ADMETlab 2.0)	292.781
Density(Computed by ADMETlab 2.0)	1.022
nRing(Computed by ADMETlab 2.0)	5
MaxRing(Computed by ADMETlab 2.0)	14
nHet(Computed by ADMETlab 2.0)	5
fChar(Computed by ADMETlab 2.0)	0
nRig(Computed by ADMETlab 2.0)	24
Flexibility(Computed by ADMETlab 2.0)	0.042
Stero Centers(Computed by ADMETlab 2.0)	3
LogS(Computed by ADMETlab 2.0)	-2.117
LogD(Computed by ADMETlab 2.0)	1.373

ADMET properties

logP(Computed by ADMETlab 2.0)	1.78
TPSA(Computed by SwissADME)	48.00 Ų
Hbond Acceptor(Computed by SwissADME)	5
Hbond Donor(Computed by SwissADME)	0
Rotatable Bonds(Computed by SwissADME)	1

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)	Yes
log Kp(Skin Permeation)(Computed by SwissADME)	-7.00 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