357913-53-2 3-(Methylsulfonyl)propyl methanesulfonate

Introduction

CAS No. :	357913-53-2	MDL No. :	MFCD18642728
Formula :	C5H12O5S2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BZQGPGKJLOOSFU-UHFFFAOYSA-N
M.W :	216.28	Pubchem ID :	10262758
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	5
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	45.16
TPSA :	94.27 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) :	-8.06 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.95
Log Po/w (XLOGP3) :	-0.62
Log Po/w (WLOGP) :	1.56
Log Po/w (MLOGP) :	-0.34
Log Po/w (SILICOS-IT) :	-0.57
Consensus Log Po/w :	0.2

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.46
Solubility :	74.9 mg/ml ; 0.346 mol/l
Class :	Very soluble
Log S (Ali) :	-0.89
Solubility :	28.0 mg/ml ; 0.13 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.47
Solubility :	7.38 mg/ml ; 0.0341 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.23

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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