2-((2,6-Dimethylphenyl)carbamoyl)benzoic acid

Introduction

CAS No. :	19368-18-4	MDL No. :	MFCD00029943
Formula :	C16H15NO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LLECMGGNFBKPRH-UHFFFAOYSA-N
M.W :	269.30	Pubchem ID :	71895
Synonyms :		Chemical Name :	2-((2,6-Dimethylphenyl)carbamoyl)benzoic acid

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.12
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	77.55
TPSA :	66.4 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.81 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.74
Log Po/w (XLOGP3) :	3.01
Log Po/w (WLOGP) :	3.06
Log Po/w (MLOGP) :	3.05
Log Po/w (SILICOS-IT) :	3.02
Consensus Log Po/w :	2.78

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.59
Solubility :	0.0699 mg/ml ; 0.000259 mol/l
Class :	Soluble
Log S (Ali) :	-4.07
Solubility :	0.023 mg/ml ; 0.0000853 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.06
Solubility :	0.00232 mg/ml ; 0.00000863 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.84

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

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