Basic information about inhibitors

IPAD-DB ID	C01284
Name	β-sitosterol
Category	Natural compounds
2D Structure
3D Structure
Molecular Formula	C 2 9 H 5 0 O
Molecular Weight	414.7 g/mol
IUPAC Name	(3S, 8S, 9S, 10R, 13R, 14S, 17R)-17-[(2R, 5R)-5-ethyl-6-methylheptan-2-yl]-10, 13-dimethyl-2, 3, 4, 7, 8, 9, 11, 12, 14, 15, 16, 17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
InChI	InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22, 5)27(24)15-17-29(25, 26)6/h10, 19-21, 23-27, 30H, 7-9, 11-18H2, 1-6H3/t20-, 21-, 23+, 24+, 25-, 26+, 27+, 28+, 29-/m1/s1
InChIKey	KZJWDPNRJALLNS-VJSFXXLFSA-N
Canonical SMILES	CCC(CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)C(C)C
PubChem CID	222284
DrugBank Accession Number	DB14038
CAS Registry Number	83-46-5

Biological activity data

Ki	-
EC50	-
IC50	-
Inhibition	-
Toxicity	-
ROS(reactive oxygen species)	-
Metal Chelating	-
BBB(blood-brain barrier)	-
Target Protein	β-site amyloid precursor protein cleaving enzyme 1 (BACE1)
Effects	-
Research Models	In vitro, Molecular docking, molecular dynamics (MD) simulations
Main Source	From Morus macroura leaf
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Physicochemical properties

Molecular Weight(Computed by SwissADME)	414.71
Hac(Computed by SwissADME)	30
Volume(Computed by ADMETlab 2.0)	482.068
Density(Computed by ADMETlab 2.0)	0.86
nRing(Computed by ADMETlab 2.0)	4
MaxRing(Computed by ADMETlab 2.0)	17
nHet(Computed by ADMETlab 2.0)	1
fChar(Computed by ADMETlab 2.0)	0
nRig(Computed by ADMETlab 2.0)	20
Flexibility(Computed by ADMETlab 2.0)	0.3
Stero Centers(Computed by ADMETlab 2.0)	9
LogS(Computed by ADMETlab 2.0)	-7.052
LogD(Computed by ADMETlab 2.0)	6.329

ADMET properties

logP(Computed by ADMETlab 2.0)	7.663
TPSA(Computed by SwissADME)	20.23
Hbond Acceptor(Computed by SwissADME)	1
Hbond Donor(Computed by SwissADME)	1
Rotatable Bonds(Computed by SwissADME)	6

Pharmacokinetics

GI Absorption(Computed by SwissADME)	Low
BBB(blood-brain barrier) Permeant(Computed by SwissADME)	No
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)	No
CYP3A4 Inhibitor(Computed by SwissADME)	No
log Kp(Skin Permeation)(Computed by SwissADME)	-2.2

Druglikeness

Lipinski(Computed by SwissADME)	1
Ghose(Computed by SwissADME)	3
Veber(Computed by SwissADME)	0
Egan(Computed by SwissADME)	1
Muegge(Computed by SwissADME)	2
Bioavailability Score(Computed by SwissADME)	0.55