1-((4-Bromophenyl)sulfonyl)piperidine

Introduction

CAS No. :	834-66-2	MDL No. :	MFCD00194753
Formula :	C11H14BrNO2S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	AVWJTUSLSQWCFK-UHFFFAOYSA-N
M.W :	304.20	Pubchem ID :	95051
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.45
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	71.16
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) :	-6.3 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.67
Log Po/w (XLOGP3) :	2.61
Log Po/w (WLOGP) :	3.32
Log Po/w (MLOGP) :	2.17
Log Po/w (SILICOS-IT) :	1.99
Consensus Log Po/w :	2.55

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.52
Solubility :	0.0927 mg/ml ; 0.000305 mol/l
Class :	Soluble
Log S (Ali) :	-3.22
Solubility :	0.183 mg/ml ; 0.000602 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.89
Solubility :	0.0396 mg/ml ; 0.00013 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.19

Signal Word:	Warning	Class:
Precautionary Statements:	P264-P280-P302+P352-P305+P351+P338-P332+P313-P337+P313-P362	UN#:
Hazard Statements:	H315-H319	Packing Group:
GHS Pictogram:

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