2-((6-Methylpyridin-2-yl)carbamoyl)-5-(trifluoromethyl)benzoic acid

Introduction

CAS No. :	1531634-31-7	MDL No. :	MFCD28160694
Formula :	C15H11F3N2O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JWCUSQCZMQIBMR-UHFFFAOYSA-N
M.W :	324.25	Pubchem ID :	72706115
Synonyms :		Chemical Name :	2-((6-Methylpyridin-2-yl)carbamoyl)-5-(trifluoromethyl)benzoic acid

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.13
Num. rotatable bonds :	5
Num. H-bond acceptors :	7.0
Num. H-bond donors :	2.0
Molar Refractivity :	75.38
TPSA :	79.29 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.27 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.9
Log Po/w (XLOGP3) :	2.83
Log Po/w (WLOGP) :	4.32
Log Po/w (MLOGP) :	2.63
Log Po/w (SILICOS-IT) :	3.04
Consensus Log Po/w :	2.94

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.69
Solubility :	0.0663 mg/ml ; 0.000204 mol/l
Class :	Soluble
Log S (Ali) :	-4.15
Solubility :	0.0228 mg/ml ; 0.0000703 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.17
Solubility :	0.00221 mg/ml ; 0.00000681 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.29

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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