Basic information about inhibitors

IPAD-DB ID	C00399
Name	Buphanidrine
Category	Natural compounds
2D Structure
3D Structure
Molecular Formula	C 1 8 H 2 1 N O 4
Molecular Weight	315.4g/mol
IUPAC Name	9, 15-dimethoxy-5, 7-dioxa-12-azapentacyclo[10.5.2.01, 13.02, 10.04, 8]nonadeca-2, 4(8), 9, 16-tetraene
InChI	InChI=1S/C18H21NO4/c1-20-11-3-4-18-5-6-19(15(18)7-11)9-12-13(18)8-14-17(16(12)21-2)23-10-22-14/h3-4, 8, 11, 15H, 5-7, 9-10H2, 1-2H3
InChIKey	RNEXSBPDDRJJIY-UHFFFAOYSA-N
Canonical SMILES	COC1CC2C3(CCN2CC4=C(C5=C(C=C43)OCO5)OC)C=C1
PubChem CID	407581
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)	315.36
Hac(Computed by SwissADME)	23
Volume(Computed by ADMETlab 2.0)	312.714
Density(Computed by ADMETlab 2.0)	1.008
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)	23
Flexibility(Computed by ADMETlab 2.0)	0.087
Stero Centers(Computed by ADMETlab 2.0)	4
LogS(Computed by ADMETlab 2.0)	-1.879
LogD(Computed by ADMETlab 2.0)	1.829

ADMET properties

logP(Computed by ADMETlab 2.0)	2.22
TPSA(Computed by SwissADME)	40.16 Ų
Hbond Acceptor(Computed by SwissADME)	5
Hbond Donor(Computed by SwissADME)	0
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)	-6.65 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