2-(3-Chloro-2-methylanilino)pyridine-3-carboxylic acid

Introduction

CAS No. :	17737-65-4	MDL No. :	MFCD00864292
Formula :	C13H11ClN2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CLOMYZFHNHFSIQ-UHFFFAOYSA-N
M.W :	262.69	Pubchem ID :	28718
Synonyms :	SCH-10304;CBA 93626;Deltar;lysine clonixinate;NSC 335505;Clonixic acid	Chemical Name :	2-(3-Chloro-2-methylanilino)pyridine-3-carboxylic acid

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.08
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	70.72
TPSA :	62.22 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.68 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.05
Log Po/w (XLOGP3) :	4.54
Log Po/w (WLOGP) :	3.49
Log Po/w (MLOGP) :	1.39
Log Po/w (SILICOS-IT) :	2.69
Consensus Log Po/w :	2.83

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-4.62
Solubility :	0.00624 mg/ml ; 0.0000238 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.57
Solubility :	0.000709 mg/ml ; 0.0000027 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.97
Solubility :	0.0028 mg/ml ; 0.0000106 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.21

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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