161975-39-9|tert-Butyl 4-(((methylsulfonyl)oxy)methyl)piperidine-1-carboxylate

Introduction

CAS No. :	161975-39-9	MDL No. :	MFCD02082459
Formula :	C12H23NO5S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RXNQBVRCZIYUJK-UHFFFAOYSA-N
M.W :	293.38	Pubchem ID :	2765838
Synonyms :		Chemical Name :	tert-Butyl 4-(((methylsulfonyl)oxy)methyl)piperidine-1-carboxylate

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.92
Num. rotatable bonds :	6
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	76.26
TPSA :	81.29 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.18 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.96
Log Po/w (XLOGP3) :	1.28
Log Po/w (WLOGP) :	2.31
Log Po/w (MLOGP) :	1.21
Log Po/w (SILICOS-IT) :	0.38
Consensus Log Po/w :	1.63

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.07
Solubility :	2.5 mg/ml ; 0.00852 mol/l
Class :	Soluble
Log S (Ali) :	-2.59
Solubility :	0.76 mg/ml ; 0.00259 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.72
Solubility :	5.54 mg/ml ; 0.0189 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.88

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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