Basic information about inhibitors

IPAD-DB ID	D01404
Name	Oxytetracycline
Category	Drugs
2D Structure
3D Structure
Molecular Formula	C 2 2 H 2 4 N 2 O 9
Molecular Weight	460.4 g/mol
IUPAC Name	(4S,4aR,5S,5aR,6S,12aR)-4-(dimethylamino)-1,5,6,10,11,12a-hexahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide
InChI	InChI=1S/C22H24N2O9/c1-21(32)7-5-4-6-8(25)9(7)15(26)10-12(21)17(28)13-14(24(2)3)16(27)11(20(23)31)19(30)22(13,33)18(10)29/h4-6,12-14,17,25-26,28,30,32-33H,1-3H3,(H2,23,31)/t12-,13-,14+,17+,21-,22+/m1/s1
InChIKey	OWFJMIVZYSDULZ-PXOLEDIWSA-N
Canonical SMILES	CC1(C2C(C3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O)O
PubChem CID	54675779
DrugBank Accession Number	DB00595
CAS Registry Number	79-57-2

Biological activity data

Ki
EC50
IC50
Inhibition	34% inhibition at 250 μM
Toxicity
ROS(reactive oxygen species)	-
Metal Chelating	-
BBB(blood-brain barrier)	-
Target Protein	Aβ1-40
Effects
Research Models	IMR32 human neuroblastoma cells,
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Physicochemical properties

Molecular Weight(Computed by SwissADME)	460.43
Hac(Computed by SwissADME)	33
Volume(Computed by ADMETlab 2.0)	434.856
Density(Computed by ADMETlab 2.0)	1.058
nRing(Computed by ADMETlab 2.0)	4
MaxRing(Computed by ADMETlab 2.0)	4
nHet(Computed by ADMETlab 2.0)	11
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)	-0.913
LogD(Computed by ADMETlab 2.0)	-0.129

ADMET properties

logP(Computed by ADMETlab 2.0)	-0.224
TPSA(Computed by SwissADME)	201.85
Hbond Acceptor(Computed by SwissADME)	10
Hbond Donor(Computed by SwissADME)	7
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)	-9.62

Druglikeness

Lipinski(Computed by SwissADME)	2
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