Sodium 2-((2,6-dichloro-3-methylphenyl)amino)benzoate

Introduction

CAS No. :	6385-02-0	MDL No. :	MFCD00077376
Formula :	C14H10Cl2NNaO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OGPIIGMUPMPMNT-UHFFFAOYSA-M
M.W :	318.13	Pubchem ID :	4038
Synonyms :	Meclofenamate sodium;Meclofenamate (sodium salt);Meclofenamic Acid;CI 583	Chemical Name :	Sodium 2-((2,6-dichloro-3-methylphenyl)amino)benzoate

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.07
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	75.99
TPSA :	52.16 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.58 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-12.56
Log Po/w (XLOGP3) :	5.16
Log Po/w (WLOGP) :	3.41
Log Po/w (MLOGP) :	3.0
Log Po/w (SILICOS-IT) :	3.87
Consensus Log Po/w :	0.58

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-5.31
Solubility :	0.00156 mg/ml ; 0.00000491 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.0
Solubility :	0.000317 mg/ml ; 0.000000997 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-5.95
Solubility :	0.000357 mg/ml ; 0.00000112 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.2

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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