Basic information about inhibitors

IPAD-DB ID	D00022
Name	Hemin
Category	Drugs
2D Structure
3D Structure
Molecular Formula	C 3 4 H 3 2 F e N 4 O 4
Molecular Weight	616.5 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(2+)
InChI	InChI=1S/C34H34N4O4.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);/q;+2/p-2
InChIKey	KABFMIBPWCXCRK-UHFFFAOYSA-L
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.[Fe+2]
PubChem CID	26945
DrugBank Accession Number	-
CAS Registry Number	14875-96-8

Biological activity data

Ki	-
EC50	-
IC50	4.76 ± 1.10 μM (Aβ42 oligomers)
Inhibition
Toxicity
ROS(reactive oxygen species)	-
Metal Chelating	-
BBB(blood-brain barrier)	-
Target Protein	Aβ42 oligomers  and fibrils
Effects
Research Models	In vitro
Ref. Link

Physicochemical properties

Molecular Weight(Computed by SwissADME)	616.49
Hac(Computed by SwissADME)	43
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)	5
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)	-6.77

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)	1
Bioavailability Score(Computed by SwissADME)	0.56