Sodium trichloroacetate

Introduction

CAS No. :	650-51-1	MDL No. :	MFCD00064198
Formula :	C2Cl3NaO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SAQSTQBVENFSKT-UHFFFAOYSA-M
M.W :	185.37	Pubchem ID :	23681045
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.5
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	25.98
TPSA :	40.13 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.49 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-7.09
Log Po/w (XLOGP3) :	1.33
Log Po/w (WLOGP) :	0.11
Log Po/w (MLOGP) :	0.89
Log Po/w (SILICOS-IT) :	1.58
Consensus Log Po/w :	-0.63

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.76
Solubility :	3.21 mg/ml ; 0.0173 mol/l
Class :	Very soluble
Log S (Ali) :	-1.77
Solubility :	3.12 mg/ml ; 0.0168 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.14
Solubility :	13.4 mg/ml ; 0.0723 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.81

Signal Word:	Danger	Class:	9
Precautionary Statements:	P501-P273-P260-P270-P264-P280-P391-P314-P337+P313-P305+P351+P338-P301+P312+P330	UN#:	3077
Hazard Statements:	H302-H319-H372-H410	Packing Group:	Ⅲ
GHS Pictogram:

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