2926-29-6 Sodium trifluoromethanesulfinate

Introduction

CAS No. :	2926-29-6	MDL No. :	MFCD03092989
Formula :	CF3NaO2S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	KAVUKAXLXGRUCD-UHFFFAOYSA-M
M.W :	156.06	Pubchem ID :	23690734
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	15.11
TPSA :	59.34 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) :	-6.84 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-8.6
Log Po/w (XLOGP3) :	0.58
Log Po/w (WLOGP) :	2.51
Log Po/w (MLOGP) :	-0.22
Log Po/w (SILICOS-IT) :	1.62
Consensus Log Po/w :	-0.82

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.11
Solubility :	12.2 mg/ml ; 0.0782 mol/l
Class :	Very soluble
Log S (Ali) :	-1.4
Solubility :	6.22 mg/ml ; 0.0399 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.18
Solubility :	104.0 mg/ml ; 0.667 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.58

Signal Word:	Warning	Class:
Precautionary Statements:	P264-P280-P337+P313-P305+P351+P338-P302+P352-P332+P313-P362	UN#:
Hazard Statements:	H315-H319	Packing Group:
GHS Pictogram:

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