148430-81-3 Oxetan-3-yl methanesulfonate

Introduction

CAS No. :	148430-81-3	MDL No. :	MFCD18207677
Formula :	C4H8O4S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZLYYZGDBMXPXOA-UHFFFAOYSA-N
M.W :	152.17	Pubchem ID :	21755243
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	30.36
TPSA :	60.98 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) :	-7.7 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.33
Log Po/w (XLOGP3) :	-0.66
Log Po/w (WLOGP) :	0.44
Log Po/w (MLOGP) :	-0.93
Log Po/w (SILICOS-IT) :	-0.18
Consensus Log Po/w :	0.0

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.24
Solubility :	88.4 mg/ml ; 0.581 mol/l
Class :	Very soluble
Log S (Ali) :	-0.15
Solubility :	108.0 mg/ml ; 0.713 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.26
Solubility :	84.4 mg/ml ; 0.555 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.66

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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