2-(4-(Difluoromethoxy)phenyl)acetic acid

Introduction

CAS No. :	243659-15-6	MDL No. :	MFCD00236239
Formula :	C9H8F2O3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	QAIYQXXEMHGUNB-UHFFFAOYSA-N
M.W :	202.16	Pubchem ID :	2774127
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.22
Num. rotatable bonds :	4
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	44.58
TPSA :	46.53 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) :	-5.85 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.48
Log Po/w (XLOGP3) :	2.37
Log Po/w (WLOGP) :	2.76
Log Po/w (MLOGP) :	1.67
Log Po/w (SILICOS-IT) :	1.99
Consensus Log Po/w :	2.05

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.64
Solubility :	0.464 mg/ml ; 0.00229 mol/l
Class :	Soluble
Log S (Ali) :	-2.99
Solubility :	0.208 mg/ml ; 0.00103 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.53
Solubility :	0.598 mg/ml ; 0.00296 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.43

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

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