N-(6-Bromonaphthalen-2-yl)methanesulfonamide

Introduction

CAS No. :	1132940-86-3	MDL No. :	MFCD13191640
Formula :	C11H10BrNO2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CFCFBYXYRVYAPU-UHFFFAOYSA-N
M.W :	300.17	Pubchem ID :	49758834
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.09
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	69.92
TPSA :	54.55 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.12 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.77
Log Po/w (XLOGP3) :	2.83
Log Po/w (WLOGP) :	3.86
Log Po/w (MLOGP) :	2.36
Log Po/w (SILICOS-IT) :	2.1
Consensus Log Po/w :	2.58

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.81
Solubility :	0.046 mg/ml ; 0.000153 mol/l
Class :	Soluble
Log S (Ali) :	-3.63
Solubility :	0.0698 mg/ml ; 0.000233 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.28
Solubility :	0.00158 mg/ml ; 0.00000527 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.99

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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