2-(1-((Methylsulfonyl)oxy)cyclopropyl)acetic acid

Introduction

CAS No. :	832142-14-0	MDL No. :	MFCD20645455
Formula :	C6H10O5S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JBTKTZMLGKJGPH-UHFFFAOYSA-N
M.W :	194.21	Pubchem ID :	11816387
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.83
Num. rotatable bonds :	4
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	40.7
TPSA :	89.05 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.83 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.08
Log Po/w (XLOGP3) :	-0.48
Log Po/w (WLOGP) :	0.99
Log Po/w (MLOGP) :	-0.26
Log Po/w (SILICOS-IT) :	-0.24
Consensus Log Po/w :	0.22

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-0.48
Solubility :	64.7 mg/ml ; 0.333 mol/l
Class :	Very soluble
Log S (Ali) :	-0.92
Solubility :	23.2 mg/ml ; 0.119 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.53
Solubility :	56.8 mg/ml ; 0.292 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.75

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

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