Basic information about inhibitors

IPAD-DB ID	D01381
Name	Molsidomine
Category	Drugs
2D Structure
3D Structure
Molecular Formula	C 9 H 1 4 N 4 O 4
Molecular Weight	242.23 g/mol
IUPAC Name	(1E)-1-ethoxy-N-(3-morpholin-4-yloxadiazol-3-ium-5-yl)methanimidate
InChI	InChI=1S/C9H14N4O4/c1-2-16-9(14)10-8-7-13(11-17-8)12-3-5-15-6-4-12/h7H,2-6H2,1H3
InChIKey	XLFWDASMENKTKL-UHFFFAOYSA-N
Canonical SMILES	CCOC(=NC1=C[N+](=NO1)N2CCOCC2)[O-]
PubChem CID	5353788
DrugBank Accession Number	DB09282
CAS Registry Number	25717-80-0

Biological activity data

Ki
EC50	6 nM (androgen receptor)
IC50
Inhibition	20% (AR aggregation), 15% (htt aggregation),
Toxicity
ROS(reactive oxygen species)	-
Metal Chelating	-
BBB(blood-brain barrier)	-
Target Protein	Htt
Effects	Effective at reducing the amount of Htt exon 1-GFP present,
Research Models	In PC-12 cell, in Drosophila,
Ref. Link

Physicochemical properties

Molecular Weight(Computed by SwissADME)	242.23
Hac(Computed by SwissADME)	17
Volume(Computed by ADMETlab 2.0)	218.346
Density(Computed by ADMETlab 2.0)	1.109
nRing(Computed by ADMETlab 2.0)	2
MaxRing(Computed by ADMETlab 2.0)	6
nHet(Computed by ADMETlab 2.0)	8
fChar(Computed by ADMETlab 2.0)	0
nRig(Computed by ADMETlab 2.0)	12
Flexibility(Computed by ADMETlab 2.0)	0.333
Stero Centers(Computed by ADMETlab 2.0)	0
LogS(Computed by ADMETlab 2.0)	0.105
LogD(Computed by ADMETlab 2.0)	0.892

ADMET properties

logP(Computed by ADMETlab 2.0)	-0.204
TPSA(Computed by SwissADME)	87.03
Hbond Acceptor(Computed by SwissADME)	6
Hbond Donor(Computed by SwissADME)	0
Rotatable Bonds(Computed by SwissADME)	4

Pharmacokinetics

GI Absorption(Computed by SwissADME)	High
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)	No
log Kp(Skin Permeation)(Computed by SwissADME)	-6.7

Druglikeness

Lipinski(Computed by SwissADME)	0
Ghose(Computed by SwissADME)	1
Veber(Computed by SwissADME)	0
Egan(Computed by SwissADME)	0
Muegge(Computed by SwissADME)	0
Bioavailability Score(Computed by SwissADME)	0.55