5-Chloro-6'-methyl-3-(4-(methylsulfonyl)phenyl)-2,3'-bipyridine

Introduction

CAS No. :	202409-33-4	MDL No. :	MFCD06797512
Formula :	C18H15ClN2O2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MNJVRJDLRVPLFE-UHFFFAOYSA-N
M.W :	358.84	Pubchem ID :	123619
Synonyms :	MK-0663;L-791456;Etoricoxib, Arcoxia, L-791456, MK 0663, MK-0663;Nucoxia;Algix;Tauxib;MK-663;Arcoxia	Chemical Name :	5-Chloro-6'-methyl-3-(4-(methylsulfonyl)phenyl)-2,3'-bipyridine

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.11
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	95.97
TPSA :	68.3 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.12 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.75
Log Po/w (XLOGP3) :	3.34
Log Po/w (WLOGP) :	5.26
Log Po/w (MLOGP) :	2.48
Log Po/w (SILICOS-IT) :	4.41
Consensus Log Po/w :	3.65

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.53
Solubility :	0.0107 mg/ml ; 0.0000298 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.45
Solubility :	0.0127 mg/ml ; 0.0000354 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.96
Solubility :	0.00000397 mg/ml ; 0.0000000111 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.96

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P262-P270-P280-P302+P352+P310	UN#:	2811
Hazard Statements:	H301	Packing Group:	Ⅱ
GHS Pictogram:

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