4-(Methylsulfonyl)piperidine

Introduction

CAS No. :	290328-55-1	MDL No. :	MFCD11043260
Formula :	C6H13NO2S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	XKWZLZLVNFUCBL-UHFFFAOYSA-N
M.W :	163.24	Pubchem ID :	22275038
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	44.52
TPSA :	54.55 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) :	-7.49 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.11
Log Po/w (XLOGP3) :	-0.27
Log Po/w (WLOGP) :	0.48
Log Po/w (MLOGP) :	-0.11
Log Po/w (SILICOS-IT) :	0.36
Consensus Log Po/w :	0.31

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-0.62
Solubility :	39.5 mg/ml ; 0.242 mol/l
Class :	Very soluble
Log S (Ali) :	-0.42
Solubility :	62.6 mg/ml ; 0.383 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.39
Solubility :	6.62 mg/ml ; 0.0406 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.86

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

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