Basic information about inhibitors

IPAD-DB ID	C01365
Name	Hematoxylin
Category	Natural compounds
2D Structure
3D Structure
Molecular Formula	C 1 6 H 1 4 O 6
Molecular Weight	302.28 g/mol
IUPAC Name	(6aS, 11bR)-7, 11b-dihydro-6H-indeno[2, 1-c]chromene-3, 4, 6a, 9, 10-pentol
InChI	InChI=1S/C16H14O6/c17-10-2-1-8-13-9-4-12(19)11(18)3-7(9)5-16(13, 21)6-22-15(8)14(10)20/h1-4, 13, 17-21H, 5-6H2/t13-, 16+/m0/s1
InChIKey	WZUVPPKBWHMQCE-XJKSGUPXSA-N
Canonical SMILES	C1C2=CC(=C(C=C2C3C1(COC4=C3C=CC(=C4O)O)O)O)O
PubChem CID	442514
DrugBank Accession Number	-
CAS Registry Number	517-28-2

Biological activity data

Ki	-
EC50	-
IC50	1.6μM(Aβ42 fibrils)
Inhibition	-
Toxicity	-
ROS(reactive oxygen species)	-
Metal Chelating	-
BBB(blood-brain barrier)	-
Target Protein	Aβ42 fibrils
Effects	-
Research Models	-
Main Source	-
Ref. Link

Physicochemical properties

Molecular Weight(Computed by SwissADME)	302.28
Hac(Computed by SwissADME)	22
Volume(Computed by ADMETlab 2.0)	287.989
Density(Computed by ADMETlab 2.0)	1.049
nRing(Computed by ADMETlab 2.0)	4
MaxRing(Computed by ADMETlab 2.0)	17
nHet(Computed by ADMETlab 2.0)	6
fChar(Computed by ADMETlab 2.0)	0
nRig(Computed by ADMETlab 2.0)	20
Flexibility(Computed by ADMETlab 2.0)	0
Stero Centers(Computed by ADMETlab 2.0)	2
LogS(Computed by ADMETlab 2.0)	-3.122
LogD(Computed by ADMETlab 2.0)	1.064

ADMET properties

logP(Computed by ADMETlab 2.0)
TPSA(Computed by SwissADME)	110.38 Ų
Hbond Acceptor(Computed by SwissADME)	6
Hbond Donor(Computed by SwissADME)	5
Rotatable Bonds(Computed by SwissADME)	0

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)	Yes
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)	-7.30 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