Sodium (R,E)-2-(1-(((1-(3-(2-(7-chloroquinolin-2-yl)vinyl)phenyl)-3-(2-(2-hydroxypropan-2-yl)phenyl)

Introduction

CAS No. :	151767-02-1	MDL No. :	MFCD00931431
Formula :	C35H35ClNNaO3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LBFBRXGCXUHRJY-HKHDRNBDSA-M
M.W :	608.17	Pubchem ID :	23663996
Synonyms :	MK0476;Montelukast (sodium salt);MK-476	Chemical Name :	Sodium (R,E)-2-(1-(((1-(3-(2-(7-chloroquinolin-2-yl)vinyl)phenyl)-3-(2-(2-hydroxypropan-2-yl)phenyl)propyl)thio)methyl)cyclopropyl)acetate

Physicochemical Properties

Num. heavy atoms :	42
Num. arom. heavy atoms :	22
Fraction Csp3 :	0.31
Num. rotatable bonds :	12
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	170.7
TPSA :	98.55 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.53 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-8.2
Log Po/w (XLOGP3) :	7.72
Log Po/w (WLOGP) :	6.9
Log Po/w (MLOGP) :	5.7
Log Po/w (SILICOS-IT) :	9.38
Consensus Log Po/w :	4.3

Druglikeness

Lipinski :	2.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	2.0
Bioavailability Score :	0.17

Water Solubility

Log S (ESOL) :	-8.07
Solubility :	0.00000518 mg/ml ; 0.0000000085 mol/l
Class :	Poorly soluble
Log S (Ali) :	-9.63
Solubility :	0.000000142 mg/ml ; 0.0000000002 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-11.38
Solubility :	0.0000000026 mg/ml ; 0.0 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.75

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H320-H335	Packing Group:	N/A
GHS Pictogram:

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