[1,1'-Biphenyl]-4,4'-dicarboxylic acid

Introduction

CAS No. :	787-70-2	MDL No. :	MFCD00002554
Formula :	C14H10O4	Boiling Point :	-
Linear Structure Formula :	HCOOC6H4C6H4COOH	InChI Key :	NEQFBGHQPUXOFH-UHFFFAOYSA-N
M.W :	242.23	Pubchem ID :	13084
Synonyms :	4,4'-Bibenzoic acid	Chemical Name :	[1,1'-Biphenyl]-4,4'-dicarboxylic acid

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	65.8
TPSA :	74.6 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) :	-5.45 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.53
Log Po/w (XLOGP3) :	3.28
Log Po/w (WLOGP) :	2.75
Log Po/w (MLOGP) :	2.68
Log Po/w (SILICOS-IT) :	2.3
Consensus Log Po/w :	2.51

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.7
Solubility :	0.0479 mg/ml ; 0.000198 mol/l
Class :	Soluble
Log S (Ali) :	-4.52
Solubility :	0.00729 mg/ml ; 0.0000301 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.67
Solubility :	0.052 mg/ml ; 0.000215 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.47

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

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