4,4-difluorobutanoic acid

Introduction

CAS No. :	944328-72-7	MDL No. :	MFCD11110319
Formula :	C4H6F2O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	KATHHSJRHUEROK-UHFFFAOYSA-N
M.W :	124.09	Pubchem ID :	21122143
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.75
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	23.22
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) :	-6.4 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.87
Log Po/w (XLOGP3) :	0.93
Log Po/w (WLOGP) :	1.96
Log Po/w (MLOGP) :	0.89
Log Po/w (SILICOS-IT) :	0.85
Consensus Log Po/w :	1.1

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.0
Solubility :	12.5 mg/ml ; 0.101 mol/l
Class :	Very soluble
Log S (Ali) :	-1.3
Solubility :	6.23 mg/ml ; 0.0502 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.63
Solubility :	29.4 mg/ml ; 0.237 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.13

Signal Word:	Danger	Class:	8
Precautionary Statements:	P210-P260-P264-P280-P301+P330+P331-P303+P361+P353-P304+P340-P305+P351+P338-P310-P363-P370+P378-P403+P235-P405-P501	UN#:	3265
Hazard Statements:	H227-H314	Packing Group:	Ⅲ
GHS Pictogram:

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