Sodium 2-((5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-4H-1,2,4-triazol-3-yl)thio)acetate

Introduction

CAS No. :	1151516-14-1	MDL No. :	MFCD24444603
Formula :	C17H13BrN3NaO2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FVYMVLTWIBGEMC-UHFFFAOYSA-M
M.W :	426.26	Pubchem ID :	56928182
Synonyms :	RDEA-594 sodium;Selexipag;Zurampic	Chemical Name :	Sodium 2-((5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-4H-1,2,4-triazol-3-yl)thio)acetate

Physicochemical Properties

Num. heavy atoms :	25
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.24
Num. rotatable bonds :	5
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	95.39
TPSA :	96.14 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.56 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-10.03
Log Po/w (XLOGP3) :	4.71
Log Po/w (WLOGP) :	2.84
Log Po/w (MLOGP) :	3.57
Log Po/w (SILICOS-IT) :	3.41
Consensus Log Po/w :	0.9

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-5.56
Solubility :	0.00116 mg/ml ; 0.00000273 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.46
Solubility :	0.000149 mg/ml ; 0.000000349 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-5.49
Solubility :	0.00138 mg/ml ; 0.00000324 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.87

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine