Basic information about inhibitors

IPAD-DB ID	C00942
Name	Honokiol
Category	Natural compounds
2D Structure
3D Structure
Molecular Formula	C 1 8 H 1 8 O 2
Molecular Weight	266.3g/mol
IUPAC Name	2-(4-hydroxy-3-prop-2-enylphenyl)-4-prop-2-enylphenol
InChI	InChI=1S/C18H18O2/c1-3-5-13-7-9-18(20)16(11-13)14-8-10-17(19)15(12-14)6-4-2/h3-4, 7-12, 19-20H, 1-2, 5-6H2
InChIKey	FVYXIJYOAGAUQK-UHFFFAOYSA-N
Canonical SMILES	C=CCC1=CC(=C(C=C1)O)C2=CC(=C(C=C2)O)CC=C
PubChem CID	72303
DrugBank Accession Number	-
CAS Registry Number	35354-74-6

Biological activity data

Ki	-
EC50	-
IC50	-
Inhibition	-
Toxicity	-
ROS(reactive oxygen species)	-
Metal Chelating	-
BBB(blood-brain barrier)	-
Target Protein	Aβ42 pentamer
Effects	-
Research Models	Ensemble docking and molecular dynamics (MD) simulations
Main Source	-
Ref. Link

Physicochemical properties

Molecular Weight(Computed by SwissADME)	266.33
Hac(Computed by SwissADME)	20
Volume(Computed by ADMETlab 2.0)	299.26
Density(Computed by ADMETlab 2.0)	0.889
nRing(Computed by ADMETlab 2.0)	2
MaxRing(Computed by ADMETlab 2.0)	6
nHet(Computed by ADMETlab 2.0)	2
fChar(Computed by ADMETlab 2.0)	0
nRig(Computed by ADMETlab 2.0)	14
Flexibility(Computed by ADMETlab 2.0)	0.357
Stero Centers(Computed by ADMETlab 2.0)	0
LogS(Computed by ADMETlab 2.0)	-4.176
LogD(Computed by ADMETlab 2.0)	3.787

ADMET properties

logP(Computed by ADMETlab 2.0)	4.87
TPSA(Computed by SwissADME)	40.46
Hbond Acceptor(Computed by SwissADME)	2
Hbond Donor(Computed by SwissADME)	2
Rotatable Bonds(Computed by SwissADME)	5

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)	Yes
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)	-4.39

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