Basic information about inhibitors

IPAD-DB ID	C00740
Name	5-Hydroxycyclopenicillone
Category	Natural compounds
2D Structure
3D Structure
Molecular Formula	C 1 3 H 2 0 O 4
Molecular Weight	240.29 g/mol
IUPAC Name	(4S, 5S)-4, 5-dihydroxy-3-[(E, 1R)-1-hydroxyhex-4-enyl]-2, 5-dimethylcyclopent-2-en-1-one
InChI	InChI=1S/C13H20O4/c1-4-5-6-7-9(14)10-8(2)11(15)13(3, 17)12(10)16/h4-5, 9, 12, 14, 16-17H, 6-7H2, 1-3H3/b5-4+/t9-, 12+, 13-/m1/s1
InChIKey	MDJUYTDLJQDSHN-KRBUYWOTSA-N
Canonical SMILES	CC=CCCC(C1=C(C(=O)C(C1O)(C)O)C)O
PubChem CID	139590516
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	Aβ1-42
Effects	Inhibits Aβ1-42 oligomer formation, decreased the neurotoxicity of the Aβ1-42 oligomer in SH-SY5Y cells, prevents synaptic toxicity of Aβ1-42 oligomer in primary hippocampal neurons,
Research Models	In vitro, in SH-SY5Y cells, MD
Main Source	Marine sponge
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Physicochemical properties

Molecular Weight(Computed by SwissADME)	240.3
Hac(Computed by SwissADME)	17
Volume(Computed by ADMETlab 2.0)	252.099
Density(Computed by ADMETlab 2.0)	0.953
nRing(Computed by ADMETlab 2.0)	1
MaxRing(Computed by ADMETlab 2.0)	5
nHet(Computed by ADMETlab 2.0)	4
fChar(Computed by ADMETlab 2.0)	0
nRig(Computed by ADMETlab 2.0)	8
Flexibility(Computed by ADMETlab 2.0)	0.5
Stero Centers(Computed by ADMETlab 2.0)	4
LogS(Computed by ADMETlab 2.0)	-1.155
LogD(Computed by ADMETlab 2.0)	0.444

ADMET properties

logP(Computed by ADMETlab 2.0)	1.122
TPSA(Computed by SwissADME)	77.76
Hbond Acceptor(Computed by SwissADME)	4
Hbond Donor(Computed by SwissADME)	3
Rotatable Bonds(Computed by SwissADME)

Pharmacokinetics

GI Absorption(Computed by SwissADME)	High
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)	-7.5

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