2,2-Difluoropropanoic acid

Introduction

CAS No. :	373-96-6	MDL No. :	MFCD03093764
Formula :	C3H4F2O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	PMWGIVRHUIAIII-UHFFFAOYSA-N
M.W :	110.06	Pubchem ID :	2782825
Synonyms :

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.67
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	18.45
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) :	-6.38 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.59
Log Po/w (XLOGP3) :	0.83
Log Po/w (WLOGP) :	1.57
Log Po/w (MLOGP) :	0.49
Log Po/w (SILICOS-IT) :	0.43
Consensus Log Po/w :	0.78

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-0.98
Solubility :	11.5 mg/ml ; 0.105 mol/l
Class :	Very soluble
Log S (Ali) :	-1.2
Solubility :	7.01 mg/ml ; 0.0637 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.18
Solubility :	71.9 mg/ml ; 0.653 mol/l
Class :	Soluble

Medicinal Chemistry

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

Signal Word:	Danger	Class:	8
Precautionary Statements:	P501-P260-P234-P264-P280-P390-P303+P361+P353-P301+P330+P331-P363-P304+P340+P310-P305+P351+P338+P310-P406-P405	UN#:	3261
Hazard Statements:	H314-H290	Packing Group:	Ⅱ
GHS Pictogram:

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