Basic information about inhibitors

IPAD-DB ID	C00825
Name	Brazilin
Category	Natural compounds
2D Structure
3D Structure
Molecular Formula	C 1 6 H 1 4 O 5
Molecular Weight	286.28 g/mol
IUPAC Name	(6aS, 11bR)-7, 11b-dihydro-6H-indeno[2, 1-c]chromene-3, 6a, 9, 10-tetrol
InChI	InChI=1S/C16H14O5/c17-9-1-2-10-14(4-9)21-7-16(20)6-8-3-12(18)13(19)5-11(8)15(10)16/h1-5, 15, 17-20H, 6-7H2/t15-, 16+/m0/s1
InChIKey	UWHUTZOCTZJUKC-JKSUJKDBSA-N
Canonical SMILES	C1C2=CC(=C(C=C2C3C1(COC4=C3C=CC(=C4)O)O)O)O
PubChem CID	73384
DrugBank Accession Number	-
CAS Registry Number	474-07-7

Biological activity data

Ki	-
EC50	-
IC50	-
Inhibition	-
Toxicity	Brazilin is able to protect cells from the cytotoxic effects of Aβ (25–35)
ROS(reactive oxygen species)	The percentage of DPPH radical inhibition was found to be 65.7% at 2.5 μM and 79.5% at 5 μM
Metal Chelating	-
BBB(blood-brain barrier)	-
Target Protein	Aβ25-35
Effects	(1) Protected the cells from oxidative stress and apoptotic cell death, (2)Brazilin mitigated Aβ-induced alterations in protein disulfide isomerase (PDI) and α-synuclein status,
Research Models	SH-SY5Y cell
Main Source	From Caesalpinia sappan
Ref. Link

Physicochemical properties

Molecular Weight(Computed by SwissADME)	286.28
Hac(Computed by SwissADME)	21
Volume(Computed by ADMETlab 2.0)	279.199
Density(Computed by ADMETlab 2.0)	1.025
nRing(Computed by ADMETlab 2.0)	4
MaxRing(Computed by ADMETlab 2.0)	17
nHet(Computed by ADMETlab 2.0)	5
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)	-3.174
LogD(Computed by ADMETlab 2.0)	2.178

ADMET properties

logP(Computed by ADMETlab 2.0)	2.183
TPSA(Computed by SwissADME)	90.15
Hbond Acceptor(Computed by SwissADME)	5
Hbond Donor(Computed by SwissADME)	4
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)	-6.95

Druglikeness

Lipinski(Computed by SwissADME)	0
Ghose(Computed by SwissADME)	0
Veber(Computed by SwissADME)	0
Egan(Computed by SwissADME)	0
Muegge(Computed by SwissADME)	0
Bioavailability Score(Computed by SwissADME)	0.55