1895-39-2|Sodium 2-chloro-2,2-difluoroacetate

Introduction

CAS No. :	1895-39-2	MDL No. :	MFCD00064771
Formula :	C2ClF2NaO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	MRTAVLDNYYEJHK-UHFFFAOYSA-M
M.W :	152.46	Pubchem ID :	2734985
Synonyms :		Chemical Name :	Sodium 2-chloro-2,2-difluoroacetate

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.5
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	16.49
TPSA :	40.13 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.41 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-5.01
Log Po/w (XLOGP3) :	1.15
Log Po/w (WLOGP) :	0.41
Log Po/w (MLOGP) :	0.49
Log Po/w (SILICOS-IT) :	1.15
Consensus Log Po/w :	-0.36

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.44
Solubility :	5.49 mg/ml ; 0.036 mol/l
Class :	Very soluble
Log S (Ali) :	-1.59
Solubility :	3.94 mg/ml ; 0.0259 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.44
Solubility :	55.4 mg/ml ; 0.363 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.23

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H315-H319-H335	Packing Group:
GHS Pictogram:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine