Basic information about inhibitors

IPAD-DB ID	C00739
Name	Silibinin
Category	Natural compounds
2D Structure
3D Structure
Molecular Formula	C 2 5 H 2 2 O 1 0
Molecular Weight	482.4 g/mol
IUPAC Name	(2R, 3R)-3, 5, 7-trihydroxy-2-[(2R, 3R)-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2, 3-dihydro-1, 4-benzodioxin-6-yl]-2, 3-dihydrochromen-4-one
InChI	InChI=1S/C25H22O10/c1-32-17-6-11(2-4-14(17)28)24-20(10-26)33-16-5-3-12(7-18(16)34-24)25-23(31)22(30)21-15(29)8-13(27)9-19(21)35-25/h2-9, 20, 23-29, 31H, 10H2, 1H3/t20-, 23+, 24-, 25-/m1/s1
InChIKey	SEBFKMXJBCUCAI-HKTJVKLFSA-N
Canonical SMILES	COC1=C(C=CC(=C1)C2C(OC3=C(O2)C=C(C=C3)C4C(C(=O)C5=C(C=C(C=C5O4)O)O)O)CO)O
PubChem CID	31553
DrugBank Accession Number	-
CAS Registry Number	22888-70-6

Biological activity data

Ki	-
EC50	-
IC50	-
Inhibition	-
Toxicity	-
ROS(reactive oxygen species)	-
Metal Chelating	-
BBB(blood-brain barrier)	-
Target Protein	Aβ1-42
Effects	(1) A solution of 100 μM silibinin decreased with 70% the aggregation of the Aβ(1-42), (2)a decrease in the activity and quantity of acetylcholinesterase, as well as an increase in synaptic protection, gliogenesis, and neurogenesis,
Research Models	APPswe/PS1dE9 double Tg mice model
Main Source	-
Ref. Link

Physicochemical properties

Molecular Weight(Computed by SwissADME)	482.44
Hac(Computed by SwissADME)	35
Volume(Computed by ADMETlab 2.0)	459.711
Density(Computed by ADMETlab 2.0)	1.049
nRing(Computed by ADMETlab 2.0)	5
MaxRing(Computed by ADMETlab 2.0)	10
nHet(Computed by ADMETlab 2.0)	10
fChar(Computed by ADMETlab 2.0)	0
nRig(Computed by ADMETlab 2.0)	29
Flexibility(Computed by ADMETlab 2.0)	0.138
Stero Centers(Computed by ADMETlab 2.0)	4
LogS(Computed by ADMETlab 2.0)	-4.792
LogD(Computed by ADMETlab 2.0)	2.524

ADMET properties

logP(Computed by ADMETlab 2.0)	2.36
TPSA(Computed by SwissADME)	155.14 Ų
Hbond Acceptor(Computed by SwissADME)	10
Hbond Donor(Computed by SwissADME)	5
Rotatable Bonds(Computed by SwissADME)	4

Pharmacokinetics

GI Absorption(Computed by SwissADME)	Low
BBB(blood-brain barrier) Permeant(Computed by SwissADME)	No
P-gp Substrate(Computed by SwissADME)	No
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)	Yes
log Kp(Skin Permeation)(Computed by SwissADME)	-7.89 cm/s

Druglikeness

Lipinski(Computed by SwissADME)	Yes, 0 violation
Ghose(Computed by SwissADME)	No, 1 violation: MW>480
Veber(Computed by SwissADME)	No, 1 violation: TPSA>140
Egan(Computed by SwissADME)	No, 1 violation: TPSA>131.6
Muegge(Computed by SwissADME)	No, 1 violation: TPSA>150
Bioavailability Score(Computed by SwissADME)	0.55