4-([1,1'-Biphenyl]-4-yl)-4-oxobutanoic acid

Introduction

CAS No. :	36330-85-5	MDL No. :	MFCD00056701
Formula :	C16H14O3	Boiling Point :	-
Linear Structure Formula :	HO2CCH2CH2C(O)C6H4C6H5	InChI Key :	ZPAKPRAICRBAOD-UHFFFAOYSA-N
M.W :	254.28	Pubchem ID :	3335
Synonyms :	CL-82204;Lederfen;Cinopal	Chemical Name :	4-([1,1'-Biphenyl]-4-yl)-4-oxobutanoic acid

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.12
Num. rotatable bonds :	5
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	73.46
TPSA :	54.37 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) :	-5.58 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.93
Log Po/w (XLOGP3) :	3.2
Log Po/w (WLOGP) :	3.4
Log Po/w (MLOGP) :	2.69
Log Po/w (SILICOS-IT) :	3.54
Consensus Log Po/w :	2.95

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.57
Solubility :	0.0685 mg/ml ; 0.000269 mol/l
Class :	Soluble
Log S (Ali) :	-4.01
Solubility :	0.0246 mg/ml ; 0.0000969 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.05
Solubility :	0.00226 mg/ml ; 0.00000889 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.74

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H317-H319	Packing Group:	N/A
GHS Pictogram:

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