4-(4-Biphenylyl)butyric acid

Introduction

CAS No. :	6057-60-9	MDL No. :	MFCD03427545
Formula :	C16H16O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	XSFAQQLHYUBFKV-UHFFFAOYSA-N
M.W :	240.30	Pubchem ID :	11139230
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.19
Num. rotatable bonds :	5
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	73.04
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 :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.89 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.35
Log Po/w (XLOGP3) :	4.05
Log Po/w (WLOGP) :	3.76
Log Po/w (MLOGP) :	3.65
Log Po/w (SILICOS-IT) :	4.0
Consensus Log Po/w :	3.56

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.04
Solubility :	0.0217 mg/ml ; 0.0000902 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.54
Solubility :	0.00698 mg/ml ; 0.000029 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.51
Solubility :	0.000744 mg/ml ; 0.0000031 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.61

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

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