Basic information about inhibitors

IPAD-DB ID	C00279
Name	Curcumin
Category	Natural compounds
2D Structure
3D Structure
Molecular Formula	C 2 1 H 2 0 O 6
Molecular Weight	368.4 g/mol
IUPAC Name	(1E, 6E)-1, 7-bis(4-hydroxy-3-methoxyphenyl)hepta-1, 6-diene-3, 5-dione
InChI	InChI=1S/C21H20O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h3-12, 24-25H, 13H2, 1-2H3/b7-3+, 8-4+
InChIKey	VFLDPWHFBUODDF-FCXRPNKRSA-N
Canonical SMILES	COC1=C(C=CC(=C1)C=CC(=O)CC(=O)C=CC2=CC(=C(C=C2)O)OC)O
PubChem CID	969516
DrugBank Accession Number	-
CAS Registry Number	458-37-7

Biological activity data

Ki	-
EC50	-
IC50	6.385±0.009 μM(Aβ42)
Inhibition	95.14%（Aβ42）
Toxicity	-
ROS(reactive oxygen species)	-
Metal Chelating	-
BBB(blood-brain barrier)	-
Target Protein	Aβ42 protofibril
Effects	(1) Curcumin effectively disassembled the self-mediated Aβ42 fibrils： 85.75% at 40 μM,
Research Models	SH-SY5Y cells, molecular dynamics (MD) simulations
Main Source	-
Ref. Link

Physicochemical properties

Molecular Weight(Computed by SwissADME)	368.38
Hac(Computed by SwissADME)	27
Volume(Computed by ADMETlab 2.0)	381.036
Density(Computed by ADMETlab 2.0)	0.966
nRing(Computed by ADMETlab 2.0)	2
MaxRing(Computed by ADMETlab 2.0)	6
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)	0.5
Stero Centers(Computed by ADMETlab 2.0)	0
LogS(Computed by ADMETlab 2.0)	-3.921
LogD(Computed by ADMETlab 2.0)	2.82

ADMET properties

logP(Computed by ADMETlab 2.0)	3.37
TPSA(Computed by SwissADME)	93.06 Ų
Hbond Acceptor(Computed by SwissADME)	6
Hbond Donor(Computed by SwissADME)	2
Rotatable Bonds(Computed by SwissADME)	8

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)	Yes
CYP2D6 Inhibitor(Computed by SwissADME)	No
CYP3A4 Inhibitor(Computed by SwissADME)	Yes
log Kp(Skin Permeation)(Computed by SwissADME)	-6.28 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