Basic information about inhibitors

IPAD-DB ID	S00856
Name	Hemin chloride
Category	Synthetic compounds
2D Structure
3D Structure
Molecular Formula	C 3 4 H 3 2 C l F e N 4 O 4
Molecular Weight	651.9 g/mol
IUPAC Name	3-[18-(2-carboxyethyl)-8, 13-bis(ethenyl)-3, 7, 12, 17-tetramethylporphyrin-21, 24-diid-2-yl]propanoic acid;iron(3+);chloride
InChI	InChI=1S/C34H34N4O4.ClH.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;;/h7-8, 13-16H, 1-2, 9-12H2, 3-6H3, (H4, 35, 36, 37, 38, 39, 40, 41, 42);1H;/q;;+3/p-3
InChIKey	BTIJJDXEELBZFS-UHFFFAOYSA-K
Canonical SMILES	CC1=C(C2=CC3=C(C(=C([N-]3)C=C4C(=C(C(=N4)C=C5C(=C(C(=N5)C=C1[N-]2)C)C=C)C)C=C)C)CCC(=O)O)CCC(=O)O.[Cl-].[Fe+3]
PubChem CID	455658
DrugBank Accession Number	-
CAS Registry Number	16009-13-5

Biological activity data

Ki	-
EC50
IC50	0.1 μM(Aβ ), 8.2 μM(Tau filaments)
Inhibition
Toxicity
ROS(reactive oxygen species)
Metal Chelating
BBB(blood-brain barrier)
Target Protein	Aβ
Effects
Research Models	In vitro, Escherichia coli BL21(DE3)
Ref. Link

Physicochemical properties

Molecular Weight(Computed by SwissADME)	651.94
Hac(Computed by SwissADME)	44
Volume(Computed by ADMETlab 2.0)	590.802
Density(Computed by ADMETlab 2.0)	0.948
nRing(Computed by ADMETlab 2.0)	5
MaxRing(Computed by ADMETlab 2.0)	20
nHet(Computed by ADMETlab 2.0)	8
fChar(Computed by ADMETlab 2.0)	-2
nRig(Computed by ADMETlab 2.0)	32
Flexibility(Computed by ADMETlab 2.0)	0.25
Stero Centers(Computed by ADMETlab 2.0)	0
LogS(Computed by ADMETlab 2.0)	-2.7
LogD(Computed by ADMETlab 2.0)	2.966

ADMET properties

logP(Computed by ADMETlab 2.0)	6.192
TPSA(Computed by SwissADME)	125.1
Hbond Acceptor(Computed by SwissADME)	8
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)	Yes
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)	-6.42

Druglikeness

Lipinski(Computed by SwissADME)	1
Ghose(Computed by SwissADME)	3
Veber(Computed by SwissADME)	0
Egan(Computed by SwissADME)	0
Muegge(Computed by SwissADME)	2
Bioavailability Score(Computed by SwissADME)	0.56