Basic information about inhibitors

IPAD-DB ID	D00077
Name	Nadolol
Category	Drugs
2D Structure
3D Structure
Molecular Formula	C 1 7 H 2 7 N O 4
Molecular Weight	309.4 g/mol
IUPAC Name	(2R,3S)-5-[3-(tert-butylamino)-2-hydroxypropoxy]-1,2,3,4-tetrahydronaphthalene-2,3-diol
InChI	InChI=1S/C17H27NO4/c1-17(2,3)18-9-12(19)10-22-16-6-4-5-11-7-14(20)15(21)8-13(11)16/h4-6,12,14-15,18-21H,7-10H2,1-3H3/t12?,14-,15+/m1/s1
InChIKey	VWPOSFSPZNDTMJ-UCWKZMIHSA-N
Canonical SMILES	CC(C)(C)NCC(COC1=CC=CC2=C1CC(C(C2)O)O)O
PubChem CID	39147
DrugBank Accession Number	DB01203
CAS Registry Number	220045-89-6

Biological activity data

Ki
EC50	20 nM (androgen receptor)
IC50
Inhibition	19% (AR aggregation), 18% (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)	309.4
Hac(Computed by SwissADME)	22
Volume(Computed by ADMETlab 2.0)	323.724
Density(Computed by ADMETlab 2.0)	0.955
nRing(Computed by ADMETlab 2.0)	2
MaxRing(Computed by ADMETlab 2.0)	2
nHet(Computed by ADMETlab 2.0)	5
fChar(Computed by ADMETlab 2.0)	0
nRig(Computed by ADMETlab 2.0)	11
Flexibility(Computed by ADMETlab 2.0)	0.545
Stero Centers(Computed by ADMETlab 2.0)	3
LogS(Computed by ADMETlab 2.0)	-1.979
LogD(Computed by ADMETlab 2.0)	1.379

ADMET properties

logP(Computed by ADMETlab 2.0)	1.363
TPSA(Computed by SwissADME)	81.95
Hbond Acceptor(Computed by SwissADME)	5
Hbond Donor(Computed by SwissADME)	4
Rotatable Bonds(Computed by SwissADME)	6

Pharmacokinetics

GI Absorption(Computed by SwissADME)	High
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)	-7.68

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