Sodium 3,5,6-trichloropyridin-2-olate

Introduction

CAS No. :	37439-34-2	MDL No. :	MFCD08704561
Formula :	C5HCl3NNaO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JAWYJCBOOSFRKD-UHFFFAOYSA-M
M.W :	220.42	Pubchem ID :	23662263
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	39.4
TPSA :	35.95 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) :	-5.37 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-3.46
Log Po/w (XLOGP3) :	3.21
Log Po/w (WLOGP) :	3.19
Log Po/w (MLOGP) :	2.03
Log Po/w (SILICOS-IT) :	2.88
Consensus Log Po/w :	1.57

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.63
Solubility :	0.0514 mg/ml ; 0.000233 mol/l
Class :	Soluble
Log S (Ali) :	-3.64
Solubility :	0.0508 mg/ml ; 0.000231 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.3
Solubility :	0.11 mg/ml ; 0.000498 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.92

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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