Sodium prop-2-yne-1-sulfonate

Introduction

CAS No. :	55947-46-1	MDL No. :	MFCD08274656
Formula :	C3H3NaO3S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	LDHXNOAOCJXPAH-UHFFFAOYSA-M
M.W :	142.11	Pubchem ID :	23673600
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.33
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	23.38
TPSA :	65.58 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) :	-7.71 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-11.86
Log Po/w (XLOGP3) :	-0.77
Log Po/w (WLOGP) :	0.33
Log Po/w (MLOGP) :	-0.24
Log Po/w (SILICOS-IT) :	-0.7
Consensus Log Po/w :	-2.65

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.17
Solubility :	96.1 mg/ml ; 0.676 mol/l
Class :	Very soluble
Log S (Ali) :	-0.13
Solubility :	106.0 mg/ml ; 0.742 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	0.33
Solubility :	305.0 mg/ml ; 2.14 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.92

Signal Word:	Danger	Class:	8
Precautionary Statements:	P234-P390	UN#:	3265
Hazard Statements:	H290-H314	Packing Group:	Ⅲ
GHS Pictogram:

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