Basic information about inhibitors

IPAD-DB ID	S00026
Name	Doxycycline
Category	Synthetic compounds
2D Structure
3D Structure
Molecular Formula	C 2 2 H 2 4 N 2 O 8
Molecular Weight	444.4g/mol
IUPAC Name	(4S, 4aR, 5S, 5aR, 6R, 12aR)-4-(dimethylamino)-1, 5, 10, 11, 12a-pentahydroxy-6-methyl-3, 12-dioxo-4a, 5, 5a, 6-tetrahydro-4H-tetracene-2-carboxamide
InChI	InChI=1S/C22H24N2O8/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14, 32)19(12)29/h4-7, 10, 14-15, 17, 25-27, 30, 32H, 1-3H3, (H2, 23, 31)/t7-, 10+, 14+, 15-, 17-, 22-/m0/s1
InChIKey	SGKRLCUYIXIAHR-AKNGSSGZSA-N
Canonical SMILES	CC1C2C(C3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O
PubChem CID	54671203
DrugBank Accession Number	DB00254
CAS Registry Number	-

Biological activity data

Ki	-
EC50
IC50
Inhibition
Toxicity
ROS(reactive oxygen species)
Metal Chelating
BBB(blood-brain barrier)
Target Protein	Aβ
Effects	Show remarkable inhibitory and disaggregation activities against hIAPP and Aβ fibrillization
Research Models	MD, in INS-1 and SH-SY5Y cell, in vitro
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Physicochemical properties

Molecular Weight(Computed by SwissADME)	444.43
Hac(Computed by SwissADME)	32
Volume(Computed by ADMETlab 2.0)	426.066
Density(Computed by ADMETlab 2.0)	1.042
nRing(Computed by ADMETlab 2.0)	4
MaxRing(Computed by ADMETlab 2.0)	4
nHet(Computed by ADMETlab 2.0)	10
fChar(Computed by ADMETlab 2.0)	0
nRig(Computed by ADMETlab 2.0)	26
Flexibility(Computed by ADMETlab 2.0)	0.077
Stero Centers(Computed by ADMETlab 2.0)	8
LogS(Computed by ADMETlab 2.0)	-1.305
LogD(Computed by ADMETlab 2.0)	-0.14

ADMET properties

logP(Computed by ADMETlab 2.0)	0.192
TPSA(Computed by SwissADME)	181.62
Hbond Acceptor(Computed by SwissADME)	9
Hbond Donor(Computed by SwissADME)	6
Rotatable Bonds(Computed by SwissADME)	2

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)	-8.63

Druglikeness

Lipinski(Computed by SwissADME)	1
Ghose(Computed by SwissADME)	1
Veber(Computed by SwissADME)	1
Egan(Computed by SwissADME)	1
Muegge(Computed by SwissADME)	2
Bioavailability Score(Computed by SwissADME)	0.11