Basic information about inhibitors

IPAD-DB ID	D00058
Name	Todralazine
Category	Drugs
2D Structure
3D Structure
Molecular Formula	C 1 1 H 1 2 N 4 O 2
Molecular Weight	232.24 g/mol
IUPAC Name	ethyl N-(phthalazin-1-ylamino)carbamate
InChI	InChI=1S/C11H12N4O2/c1-2-17-11(16)15-14-10-9-6-4-3-5-8(9)7-12-13-10/h3-7H,2H2,1H3,(H,13,14)(H,15,16)
InChIKey	WGZDBVOTUVNQFP-UHFFFAOYSA-N
Canonical SMILES	CCOC(=O)NNC1=NN=CC2=CC=CC=C21
PubChem CID	5501
DrugBank Accession Number	-
CAS Registry Number	14679-73-3

Biological activity data

Ki
EC50	5 nM (androgen receptor)
IC50
Inhibition	19% (AR aggregation), 15% (htt aggregation),
Toxicity
ROS(reactive oxygen species)	-
Metal Chelating	-
BBB(blood-brain barrier)	-
Target Protein	AR
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)	232.24
Hac(Computed by SwissADME)	17
Volume(Computed by ADMETlab 2.0)	227.448
Density(Computed by ADMETlab 2.0)	1.02
nRing(Computed by ADMETlab 2.0)	2
MaxRing(Computed by ADMETlab 2.0)	10
nHet(Computed by ADMETlab 2.0)	6
fChar(Computed by ADMETlab 2.0)	0
nRig(Computed by ADMETlab 2.0)	13
Flexibility(Computed by ADMETlab 2.0)	0.308
Stero Centers(Computed by ADMETlab 2.0)	0
LogS(Computed by ADMETlab 2.0)	-3.587
LogD(Computed by ADMETlab 2.0)	2.783

ADMET properties

logP(Computed by ADMETlab 2.0)	2.833
TPSA(Computed by SwissADME)	76.14
Hbond Acceptor(Computed by SwissADME)	4
Hbond Donor(Computed by SwissADME)	2
Rotatable Bonds(Computed by SwissADME)	5

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)	Yes
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)	-6.28

Druglikeness

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