Basic information about inhibitors

IPAD-DB ID	C00084
Name	Hematin
Category	Natural compounds
2D Structure
3D Structure
Molecular Formula	C 3 4 H 3 4 F e N 4 O 5
Molecular Weight	634.5g/mol
IUPAC Name	3-[18-(2-carboxyethyl)-8, 13-bis(ethenyl)-3, 7, 12, 17-tetramethylporphyrin-21, 23-diid-2-yl]propanoic acid, iron(2+), hydrate
InChI	InChI=1S/C34H34N4O4.Fe.H2O/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), , 1H2/q, +2, /p-2
InChIKey	CODDGSIFXYHHJO-UHFFFAOYSA-L
Canonical SMILES	CC1=C(C2=CC3=NC(=CC4=C(C(=C([N-]4)C=C5C(=C(C(=N5)C=C1[N-]2)C)C=C)C)C=C)C(=C3CCC(=O)O)C)CCC(=O)O.O.[Fe+2]
PubChem CID	449355
DrugBank Accession Number	-
CAS Registry Number	15489-90-4

Biological activity data

Ki	-
EC50	-
IC50	15.89 ± 6.68 μM(Aβ42 oligomers)
Inhibition	1.9 ± 1.9%（Aβ42 fibril）
Toxicity	-
ROS(reactive oxygen species)	-
Metal Chelating	-
BBB(blood-brain barrier)	-
Target Protein	Aβ42 oligomers  and fibrils
Effects	-
Research Models	In Vitro
Main Source	-
Ref. Link

Physicochemical properties

Molecular Weight(Computed by SwissADME)	634.5
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)	-2.942
LogD(Computed by ADMETlab 2.0)	3.26

ADMET properties

logP(Computed by ADMETlab 2.0)	5.86
TPSA(Computed by SwissADME)	134.33 Ų
Hbond Acceptor(Computed by SwissADME)	9
Hbond Donor(Computed by SwissADME)	3
Rotatable Bonds(Computed by SwissADME)	8

Pharmacokinetics

GI Absorption(Computed by SwissADME)	Low
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)	-7.22 cm/s

Druglikeness

Lipinski(Computed by SwissADME)	Yes, 1 violation: MW>500
Ghose(Computed by SwissADME)	No, 3 violations: MW>480, MR>130, #atoms>70
Veber(Computed by SwissADME)	Yes
Egan(Computed by SwissADME)	No, 1 violation: TPSA>131.6
Muegge(Computed by SwissADME)	No, 1 violation: MW>600
Bioavailability Score(Computed by SwissADME)	0.56