4-(4-Bromophenyl)-1-(methylsulfonyl)piperidine

Introduction

CAS No. :	622386-94-1	MDL No. :	MFCD23701556
Formula :	C12H16BrNO2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HFRCPNHFAFLBMD-UHFFFAOYSA-N
M.W :	318.23	Pubchem ID :	71463843
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.5
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	76.8
TPSA :	45.76 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.51 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.33
Log Po/w (XLOGP3) :	2.44
Log Po/w (WLOGP) :	3.29
Log Po/w (MLOGP) :	2.17
Log Po/w (SILICOS-IT) :	2.05
Consensus Log Po/w :	2.46

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.48
Solubility :	0.106 mg/ml ; 0.000332 mol/l
Class :	Soluble
Log S (Ali) :	-3.04
Solubility :	0.287 mg/ml ; 0.000903 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.04
Solubility :	0.0293 mg/ml ; 0.000092 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.91

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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