Basic information about inhibitors

IPAD-DB ID	D01411
Name	Rifampicin
Category	Drugs
2D Structure
3D Structure
Molecular Formula	C 4 3 H 5 8 N 4 O 1 2
Molecular Weight	822.9 g/mol
IUPAC Name	[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-[(E)-(4-methylpiperazin-1-yl)iminomethyl]-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-13-yl] acetate
InChI	InChI=1S/C43H58N4O12/c1-21-12-11-13-22(2)42(55)45-33-28(20-44-47-17-15-46(9)16-18-47)37(52)30-31(38(33)53)36(51)26(6)40-32(30)41(54)43(8,59-40)57-19-14-29(56-10)23(3)39(58-27(7)48)25(5)35(50)24(4)34(21)49/h11-14,19-21,23-25,29,34-35,39,49-53H,15-18H2,1-10H3,(H,45,55)/b12-11+,19-14+,22-13-,44-20+/t21-,23+,24+,25+,29-,34-,35+,39+,43-/m0/s1
InChIKey	JQXXHWHPUNPDRT-WLSIYKJHSA-N
Canonical SMILES	CC1C=CC=C(C(=O)NC2=C(C(=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)O)C=NN5CCN(CC5)C)C
PubChem CID	135398735
DrugBank Accession Number	DB01045
CAS Registry Number	13292-46-1

Biological activity data

Ki	9.7 μM (fAβ (1–40) Formation), 9.1 μM (fAβ (1–42) Formation), 7.7 μM (fAβ (1–40) Extension), 10 μM (fAβ (1–42) Extension), 22 μM (fAβ (1–40) Destabilization), 31 μM (fAβ (1–42) Destabilization)
EC50
IC50
Inhibition
Toxicity
ROS(reactive oxygen species)	-
Metal Chelating	-
BBB(blood-brain barrier)	-
Target Protein	fAβ1-40
Effects
Research Models
Ref. Link

Physicochemical properties

Molecular Weight(Computed by SwissADME)	822.94
Hac(Computed by SwissADME)	59
Volume(Computed by ADMETlab 2.0)	827.334
Density(Computed by ADMETlab 2.0)	0.994
nRing(Computed by ADMETlab 2.0)	6
MaxRing(Computed by ADMETlab 2.0)	6
nHet(Computed by ADMETlab 2.0)	16
fChar(Computed by ADMETlab 2.0)	0
nRig(Computed by ADMETlab 2.0)	43
Flexibility(Computed by ADMETlab 2.0)	0.116
Stero Centers(Computed by ADMETlab 2.0)	9
LogS(Computed by ADMETlab 2.0)	-3.259
LogD(Computed by ADMETlab 2.0)	1.261

ADMET properties

logP(Computed by ADMETlab 2.0)	2.644
TPSA(Computed by SwissADME)	220.15
Hbond Acceptor(Computed by SwissADME)	14
Hbond Donor(Computed by SwissADME)	6
Rotatable Bonds(Computed by SwissADME)	5

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)	-7.44

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)	0.17