Cyclopropanesulfinic acid sodium salt

Introduction

CAS No. :	910209-21-1	MDL No. :	MFCD08276208
Formula :	C3H5NaO2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CQSFZPDGBPHCHV-UHFFFAOYSA-M
M.W :	128.13	Pubchem ID :	42643363
Synonyms :		Chemical Name :	Cyclopropanesulfinic acid sodium salt

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	22.42
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) :	-7.14 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-14.24
Log Po/w (XLOGP3) :	-0.08
Log Po/w (WLOGP) :	0.83
Log Po/w (MLOGP) :	-0.36
Log Po/w (SILICOS-IT) :	-0.44
Consensus Log Po/w :	-2.86

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.52
Solubility :	38.9 mg/ml ; 0.303 mol/l
Class :	Very soluble
Log S (Ali) :	-0.71
Solubility :	24.7 mg/ml ; 0.193 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	0.15
Solubility :	180.0 mg/ml ; 1.4 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.05

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

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