4-Biphenylacetic acid

Introduction

CAS No. :	5728-52-9	MDL No. :	MFCD00004351
Formula :	C14H12O2	Boiling Point :	-
Linear Structure Formula :	C6H5CH2CO2C6H5	InChI Key :	QRZAKQDHEVVFRX-UHFFFAOYSA-N
M.W :	212.24	Pubchem ID :	3332
Synonyms :	Felbinac	Chemical Name :	4-Biphenylacetic acid

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.07
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	63.42
TPSA :	37.3 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) :	-5.44 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.82
Log Po/w (XLOGP3) :	3.04
Log Po/w (WLOGP) :	2.98
Log Po/w (MLOGP) :	3.15
Log Po/w (SILICOS-IT) :	3.27
Consensus Log Po/w :	2.85

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.43
Solubility :	0.0792 mg/ml ; 0.000373 mol/l
Class :	Soluble
Log S (Ali) :	-3.49
Solubility :	0.0688 mg/ml ; 0.000324 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.7
Solubility :	0.00424 mg/ml ; 0.00002 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.57

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P261-P264-P301+P310-P302+P352-P304+P340+P311-P305+P351+P338	UN#:	2811
Hazard Statements:	H301+H331-H315-H319-H335	Packing Group:	Ⅲ
GHS Pictogram:

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