2-([1,1'-Biphenyl]-4-ylcarbamoyl)benzoic acid

Introduction

CAS No. :	4727-31-5	MDL No. :	MFCD00560510
Formula :	C20H15NO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SLUINPGXGFUMLL-UHFFFAOYSA-N
M.W :	317.34	Pubchem ID :	2826191
Synonyms :	KGN	Chemical Name :	2-([1,1'-Biphenyl]-4-ylcarbamoyl)benzoic acid

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.0
Num. rotatable bonds :	5
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	93.05
TPSA :	66.4 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.23 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.18
Log Po/w (XLOGP3) :	4.23
Log Po/w (WLOGP) :	4.11
Log Po/w (MLOGP) :	3.77
Log Po/w (SILICOS-IT) :	3.62
Consensus Log Po/w :	3.58

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.7
Solubility :	0.00637 mg/ml ; 0.0000201 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.34
Solubility :	0.00147 mg/ml ; 0.00000462 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.79
Solubility :	0.0000519 mg/ml ; 0.000000164 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.01

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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