141699-59-4|tert-Butyl 4-((methylsulfonyl)oxy)piperidine-1-carboxylate

Introduction

CAS No. :	141699-59-4	MDL No. :	MFCD04116220
Formula :	C11H21NO5S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	WOEQSXAIPTXOPY-UHFFFAOYSA-N
M.W :	279.35	Pubchem ID :	4184869
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.91
Num. rotatable bonds :	5
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	71.45
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) :	-7.23 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.72
Log Po/w (XLOGP3) :	1.09
Log Po/w (WLOGP) :	2.06
Log Po/w (MLOGP) :	0.93
Log Po/w (SILICOS-IT) :	0.0
Consensus Log Po/w :	1.36

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.93
Solubility :	3.29 mg/ml ; 0.0118 mol/l
Class :	Very soluble
Log S (Ali) :	-2.39
Solubility :	1.14 mg/ml ; 0.00408 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.32
Solubility :	13.2 mg/ml ; 0.0474 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.8

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P301+P312-P302+P352-P304+P340-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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