Basic information about inhibitors

IPAD-DB ID	C00508
Name	Pterostilben
Category	Natural compounds
2D Structure
3D Structure
Molecular Formula	C 1 6 H 1 6 O 3
Molecular Weight	256.3g/mol
IUPAC Name	4-[(E)-2-(3, 5-dimethoxyphenyl)ethenyl]phenol
InChI	InChI=1S/C16H16O3/c1-18-15-9-13(10-16(11-15)19-2)4-3-12-5-7-14(17)8-6-12/h3-11, 17H, 1-2H3/b4-3+
InChIKey	VLEUZFDZJKSGMX-ONEGZZNKSA-N
Canonical SMILES	[H]C1=C(C=CC(O)=C1[H])/C=C/C2=CC(OC)=CC(OC)=C2
PubChem CID	-
DrugBank Accession Number	-
CAS Registry Number	-

Biological activity data

Ki	-
EC50	-
IC50	-
Inhibition	35 ± 7%(Aβ fibril)
Toxicity	-
ROS(reactive oxygen species)	-
Metal Chelating	-
BBB(blood-brain barrier)	-
Target Protein	Aβ
Effects	-
Research Models	-
Main Source	-
Ref. Link

Physicochemical properties

Molecular Weight(Computed by SwissADME)	256.3
Hac(Computed by SwissADME)	19
Volume(Computed by ADMETlab 2.0)	276.095
Density(Computed by ADMETlab 2.0)	0.928
nRing(Computed by ADMETlab 2.0)	2
MaxRing(Computed by ADMETlab 2.0)	6
nHet(Computed by ADMETlab 2.0)	3
fChar(Computed by ADMETlab 2.0)	0
nRig(Computed by ADMETlab 2.0)	13
Flexibility(Computed by ADMETlab 2.0)	0.308
Stero Centers(Computed by ADMETlab 2.0)	0
LogS(Computed by ADMETlab 2.0)	-4.012
LogD(Computed by ADMETlab 2.0)	3.798

ADMET properties

logP(Computed by ADMETlab 2.0)	3.58
TPSA(Computed by SwissADME)	38.69 Ų
Hbond Acceptor(Computed by SwissADME)	3
Hbond Donor(Computed by SwissADME)	1
Rotatable Bonds(Computed by SwissADME)	4

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)	No
log Kp(Skin Permeation)(Computed by SwissADME)	-5.18 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