4'-Cyano-[1,1'-biphenyl]-4-carboxylic acid

Introduction

CAS No. :	5728-46-1	MDL No. :	MFCD00438676
Formula :	C14H9NO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	KBNUZLPQQMVGPR-UHFFFAOYSA-N
M.W :	223.23	Pubchem ID :	2757954
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	63.55
TPSA :	61.09 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) :	-5.2 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.81
Log Po/w (XLOGP3) :	3.47
Log Po/w (WLOGP) :	2.92
Log Po/w (MLOGP) :	2.46
Log Po/w (SILICOS-IT) :	2.9
Consensus Log Po/w :	2.71

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.8
Solubility :	0.0353 mg/ml ; 0.000158 mol/l
Class :	Soluble
Log S (Ali) :	-4.43
Solubility :	0.0082 mg/ml ; 0.0000367 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.38
Solubility :	0.00926 mg/ml ; 0.0000415 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.81

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P301+P312-P302+P352-P304+P340-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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