25112-68-9 Sodium thiophene-2-carboxylate

Introduction

CAS No. :	25112-68-9	MDL No. :	MFCD00064334
Formula :	C5H3NaO2S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	LKYIPGJOXSVWPX-UHFFFAOYSA-M
M.W :	150.13	Pubchem ID :	23672340
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	29.34
TPSA :	68.37 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) :	-6.1 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-15.2
Log Po/w (XLOGP3) :	1.57
Log Po/w (WLOGP) :	0.11
Log Po/w (MLOGP) :	0.52
Log Po/w (SILICOS-IT) :	1.94
Consensus Log Po/w :	-2.21

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.11
Solubility :	1.18 mg/ml ; 0.00785 mol/l
Class :	Soluble
Log S (Ali) :	-2.62
Solubility :	0.363 mg/ml ; 0.00242 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.0
Solubility :	15.0 mg/ml ; 0.0998 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.76

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

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