Basic information about inhibitors

IPAD-DB ID	S00166
Name	Rifamycin B
Category	Synthetic compounds
2D Structure
3D Structure
Molecular Formula	C 3 9 H 4 9 N O 1 4
Molecular Weight	755.8 g/mol
IUPAC Name	2-[[(7S, 9E, 11S, 12R, 13S, 14R, 15R, 16R, 17S, 18S, 19E, 21Z)-13-acetyloxy-2, 15, 17, 29-tetrahydroxy-11-methoxy-3, 7, 12, 14, 16, 18, 22-heptamethyl-6, 23-dioxo-8, 30-dioxa-24-azatetracyclo[23.3.1.14, 7.05, 28]triaconta-1(29), 2, 4, 9, 19, 21, 25, 27-octaen-27-yl]oxy]acetic acid
InChI	InChI=1S/C39H49NO14/c1-17-11-10-12-18(2)38(49)40-24-15-26(51-16-27(42)43)28-29(34(24)47)33(46)22(6)36-30(28)37(48)39(8, 54-36)52-14-13-25(50-9)19(3)35(53-23(7)41)21(5)32(45)20(4)31(17)44/h10-15, 17, 19-21, 25, 31-32, 35, 44-47H, 16H2, 1-9H3, (H, 40, 49)(H, 42, 43)/b11-10+, 14-13+, 18-12-/t17-, 19+, 20+, 21+, 25-, 31-, 32+, 35+, 39-/m0/s1
InChIKey	SQTCRTQCPJICLD-KTQDUKAHSA-N
Canonical SMILES	CC1C=CC=C(C(=O)NC2=CC(=C3C(=C2O)C(=C(C4=C3C(=O)C(O4)(OC=CC(C(C(C(C(C(C1O)C)O)C)OC(=O)C)C)OC)C)C)O)OCC(=O)O)C
PubChem CID	5459948
DrugBank Accession Number	-
CAS Registry Number	13929-35-6

Biological activity data

Ki	-
EC50
IC50	3.1 μM(Aβ ), >200 μM(Tau filaments)
Inhibition
Toxicity
ROS(reactive oxygen species)
Metal Chelating
BBB(blood-brain barrier)
Target Protein	Aβ
Effects
Research Models	In vitro, Escherichia coli BL21(DE3)
Ref. Link

Physicochemical properties

Molecular Weight(Computed by SwissADME)	755.8
Hac(Computed by SwissADME)	54
Volume(Computed by ADMETlab 2.0)	751.296
Density(Computed by ADMETlab 2.0)	1.005
nRing(Computed by ADMETlab 2.0)	5
MaxRing(Computed by ADMETlab 2.0)	0
nHet(Computed by ADMETlab 2.0)	15
fChar(Computed by ADMETlab 2.0)	0
nRig(Computed by ADMETlab 2.0)	37
Flexibility(Computed by ADMETlab 2.0)	0.162
Stero Centers(Computed by ADMETlab 2.0)	9
LogS(Computed by ADMETlab 2.0)	-3.699
LogD(Computed by ADMETlab 2.0)	0.893

ADMET properties

logP(Computed by ADMETlab 2.0)	3.269
TPSA(Computed by SwissADME)	227.61
Hbond Acceptor(Computed by SwissADME)	14
Hbond Donor(Computed by SwissADME)	6
Rotatable Bonds(Computed by SwissADME)	6

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)	-7.09

Druglikeness

Lipinski(Computed by SwissADME)	3
Ghose(Computed by SwissADME)	3
Veber(Computed by SwissADME)	1
Egan(Computed by SwissADME)	1
Muegge(Computed by SwissADME)	5
Bioavailability Score(Computed by SwissADME)	0.11