Basic information about inhibitors

IPAD-DB ID	C00719
Name	Fucosterol
Category	Natural compounds
2D Structure
3D Structure
Molecular Formula	C 2 9 H 4 8 O
Molecular Weight	412.7g/mol
IUPAC Name	(3S, 8S, 9S, 10R, 13R, 14S, 17R)-10, 13-dimethyl-17-[(E, 2R)-5-propan-2-ylhept-5-en-2-yl]-2, 3, 4, 7, 8, 9, 11, 12, 14, 15, 16, 17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
InChI	InChI=1S/C29H48O/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/h7, 10, 19-20, 23-27, 30H, 8-9, 11-18H2, 1-6H3/b21-7+/t20-, 23+, 24+, 25-, 26+, 27+, 28+, 29-/m1/s1
InChIKey	OSELKOCHBMDKEJ-JUGJNGJRSA-N
Canonical SMILES	CC=C(CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)C(C)C
PubChem CID	5281328
DrugBank Accession Number	-
CAS Registry Number	17605-67-3

Biological activity data

Ki	-
EC50	-
IC50	-
Inhibition	-
Toxicity	-
ROS(reactive oxygen species)	-
Metal Chelating	-
BBB(blood-brain barrier)	-
Target Protein	Aβ1-42
Effects	(1) Fucosterol is capable of recognizing the hydrophobic regions of monomeric Aβ1-42, suggesting that fucosterol could affect amyloid-beta (Ab1-42) aggregation by preventing the formation of oligomers, preventing the development of AD,
Research Models	Molecular docking, Molecular dynamics (MD) simulation
Main Source	From the brown algaSargassum horridum
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Physicochemical properties

Molecular Weight(Computed by SwissADME)	412.69
Hac(Computed by SwissADME)	30
Volume(Computed by ADMETlab 2.0)	479.432
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)	21
Flexibility(Computed by ADMETlab 2.0)	0.238
Stero Centers(Computed by ADMETlab 2.0)	8
LogS(Computed by ADMETlab 2.0)	-6.887
LogD(Computed by ADMETlab 2.0)	6.17

ADMET properties

logP(Computed by ADMETlab 2.0)	7.94
TPSA(Computed by SwissADME)	20.23 Ų
Hbond Acceptor(Computed by SwissADME)	1
Hbond Donor(Computed by SwissADME)	1
Rotatable Bonds(Computed by SwissADME)	5

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)	-2.53 cm/s

Druglikeness

Lipinski(Computed by SwissADME)	Yes, 1 violation: MLOGP>4.15
Ghose(Computed by SwissADME)	No, 3 violations: WLOGP>5.6, MR>130, #atoms>70
Veber(Computed by SwissADME)	Yes
Egan(Computed by SwissADME)	No, 1 violation: WLOGP>5.88
Muegge(Computed by SwissADME)	No, 2 violations: XLOGP3>5, Heteroatoms<2
Bioavailability Score(Computed by SwissADME)	0.55