Oxetan-3-ylmethyl 4-methylbenzenesulfonate

Introduction

CAS No. :	1395417-57-8	MDL No. :	MFCD27987281
Formula :	C11H14O4S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DZDXQYOMYPRXBA-UHFFFAOYSA-N
M.W :	242.29	Pubchem ID :	86670828
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.45
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	58.98
TPSA :	60.98 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.83 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.29
Log Po/w (XLOGP3) :	1.33
Log Po/w (WLOGP) :	2.43
Log Po/w (MLOGP) :	1.45
Log Po/w (SILICOS-IT) :	1.67
Consensus Log Po/w :	1.83

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.19
Solubility :	1.55 mg/ml ; 0.0064 mol/l
Class :	Soluble
Log S (Ali) :	-2.21
Solubility :	1.49 mg/ml ; 0.00614 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.2
Solubility :	0.153 mg/ml ; 0.00063 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.71

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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