Basic information about inhibitors

IPAD-DB ID	C00926
Name	Sclerotiorin
Category	Natural compounds
2D Structure
3D Structure
Molecular Formula	C 2 1 H 2 3 C l O 5
Molecular Weight	390.9g/mol
IUPAC Name	[(7R)-5-chloro-3-[(1E, 3E, 5S)-3, 5-dimethylhepta-1, 3-dienyl]-7-methyl-6, 8-dioxoisochromen-7-yl] acetate
InChI	InChI=1S/C21H23ClO5/c1-6-12(2)9-13(3)7-8-15-10-16-17(11-26-15)19(24)21(5, 27-14(4)23)20(25)18(16)22/h7-12H, 6H2, 1-5H3/b8-7+, 13-9+/t12-, 21+/m0/s1
InChIKey	SWJLTKXURNHVHE-UPWXJBBJSA-N
Canonical SMILES	CCC(C)C=C(C)C=CC1=CC2=C(C(=O)C(C(=O)C2=CO1)(C)OC(=O)C)Cl
PubChem CID	6436015
DrugBank Accession Number	-
CAS Registry Number	549-23-5

Biological activity data

Ki	-
EC50	-
IC50	-
Inhibition	-
Toxicity	-
ROS(reactive oxygen species)	-
Metal Chelating	-
BBB(blood-brain barrier)	-
Target Protein	Aβ1-42
Effects	Delay spontaneous Aβ42 polymerization, hold aggregation-prone Aβ42 peptides in a soluble state, bind to Aβ42 monomers and alters their conformation, decrease Aβ42 aggregate toxicity in PC12 cells
Research Models	In PC12 cell, in vitro
Main Source	-
Ref. Link

Physicochemical properties

Molecular Weight(Computed by SwissADME)	390.86
Hac(Computed by SwissADME)	27
Volume(Computed by ADMETlab 2.0)	392.73
Density(Computed by ADMETlab 2.0)	0.993
nRing(Computed by ADMETlab 2.0)	2
MaxRing(Computed by ADMETlab 2.0)	10
nHet(Computed by ADMETlab 2.0)	6
fChar(Computed by ADMETlab 2.0)	0
nRig(Computed by ADMETlab 2.0)	16
Flexibility(Computed by ADMETlab 2.0)	0.375
Stero Centers(Computed by ADMETlab 2.0)	2
LogS(Computed by ADMETlab 2.0)	-4.416
LogD(Computed by ADMETlab 2.0)	2.681

ADMET properties

logP(Computed by ADMETlab 2.0)	4.611
TPSA(Computed by SwissADME)	69.67
Hbond Acceptor(Computed by SwissADME)	5
Hbond Donor(Computed by SwissADME)	0
Rotatable Bonds(Computed by SwissADME)

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)	-5.3

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)	0.85