tert-Butyl (1-(methylsulfonyl)piperidin-4-yl)carbamate

Introduction

CAS No. :	287953-38-2	MDL No. :	MFCD11852586
Formula :	C11H22N2O4S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BVSNHVUSSUREGZ-UHFFFAOYSA-N
M.W :	278.37	Pubchem ID :	25250149
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 :	1.0
Molar Refractivity :	73.17
TPSA :	84.09 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) :	-7.45 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.13
Log Po/w (XLOGP3) :	0.77
Log Po/w (WLOGP) :	1.64
Log Po/w (MLOGP) :	0.12
Log Po/w (SILICOS-IT) :	-0.32
Consensus Log Po/w :	0.87

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.72
Solubility :	5.29 mg/ml ; 0.019 mol/l
Class :	Very soluble
Log S (Ali) :	-2.12
Solubility :	2.13 mg/ml ; 0.00765 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.64
Solubility :	6.44 mg/ml ; 0.0231 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.73

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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