2,2'-Dimethyl-[1,1'-biphenyl]-4-carboxylic acid

Introduction

CAS No. :	69535-85-9	MDL No. :	MFCD18318906
Formula :	C15H14O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	ZGBAXFOVTPCBRW-UHFFFAOYSA-N
M.W :	226.27	Pubchem ID :	21937303
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.13
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	68.77
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) :	-4.98 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.25
Log Po/w (XLOGP3) :	3.8
Log Po/w (WLOGP) :	3.67
Log Po/w (MLOGP) :	3.67
Log Po/w (SILICOS-IT) :	3.89
Consensus Log Po/w :	3.46

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.03
Solubility :	0.0213 mg/ml ; 0.0000939 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.28
Solubility :	0.0119 mg/ml ; 0.0000528 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.07
Solubility :	0.00193 mg/ml ; 0.00000851 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.84

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

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