2-([1,1'-Biphenyl]-2-yl)acetic acid

Introduction

CAS No. :	14676-52-9	MDL No. :	MFCD06208460
Formula :	C14H12O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	YWPABLWXCWUIIT-UHFFFAOYSA-N
M.W :	212.24	Pubchem ID :	263373
Synonyms :

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) :	-5.33 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.9
Log Po/w (XLOGP3) :	3.19
Log Po/w (WLOGP) :	2.98
Log Po/w (MLOGP) :	3.15
Log Po/w (SILICOS-IT) :	3.27
Consensus Log Po/w :	2.9

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.52
Solubility :	0.0637 mg/ml ; 0.0003 mol/l
Class :	Soluble
Log S (Ali) :	-3.64
Solubility :	0.0481 mg/ml ; 0.000227 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 :	1.9

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

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