(3-Methyloxetan-3-yl)methyl 4-methylbenzenesulfonate

Introduction

CAS No. :	99314-44-0	MDL No. :	MFCD08275394
Formula :	C12H16O4S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PZOQQSOZRVZCMC-UHFFFAOYSA-N
M.W :	256.32	Pubchem ID :	5461213
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.5
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	63.53
TPSA :	60.98 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.64 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.37
Log Po/w (XLOGP3) :	1.72
Log Po/w (WLOGP) :	2.82
Log Po/w (MLOGP) :	1.73
Log Po/w (SILICOS-IT) :	2.14
Consensus Log Po/w :	2.16

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.51
Solubility :	0.792 mg/ml ; 0.00309 mol/l
Class :	Soluble
Log S (Ali) :	-2.62
Solubility :	0.62 mg/ml ; 0.00242 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.81
Solubility :	0.0402 mg/ml ; 0.000157 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.81

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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