2-Cyclopropyl-2,2-difluoroacetic acid

Introduction

CAS No. :	1557661-16-1	MDL No. :	MFCD26728228
Formula :	C5H6F2O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	ACYULLZJZXDWRB-UHFFFAOYSA-N
M.W :	136.10	Pubchem ID :	83854694
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.8
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	25.95
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) :	-6.27 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.02
Log Po/w (XLOGP3) :	1.21
Log Po/w (WLOGP) :	1.89
Log Po/w (MLOGP) :	0.88
Log Po/w (SILICOS-IT) :	1.09
Consensus Log Po/w :	1.22

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-1.31
Solubility :	6.6 mg/ml ; 0.0485 mol/l
Class :	Very soluble
Log S (Ali) :	-1.59
Solubility :	3.5 mg/ml ; 0.0257 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.43
Solubility :	50.7 mg/ml ; 0.372 mol/l
Class :	Soluble

Medicinal Chemistry

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

Signal Word:	Warning	Class:
Precautionary Statements:	P264-P270-P301+P312-P330	UN#:
Hazard Statements:	H302-H315-H320-H335	Packing Group:
GHS Pictogram:

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