1-(Methylsulfonyl)piperidin-4-amine hydrochloride

Introduction

CAS No. :	651057-01-1	MDL No. :	MFCD08690153
Formula :	C6H15ClN2O2S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	BASBDQBWDDKEDK-UHFFFAOYSA-N
M.W :	214.71	Pubchem ID :	17221636
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	54.29
TPSA :	71.78 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 :	Yes
Log Kp (skin permeation) :	-7.66 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	-0.07
Log Po/w (WLOGP) :	0.87
Log Po/w (MLOGP) :	-0.6
Log Po/w (SILICOS-IT) :	-0.92
Consensus Log Po/w :	-0.15

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.06
Solubility :	18.7 mg/ml ; 0.0869 mol/l
Class :	Very soluble
Log S (Ali) :	-0.99
Solubility :	22.2 mg/ml ; 0.103 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.33
Solubility :	101.0 mg/ml ; 0.472 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.16

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

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