3-Bromo-N-(tert-butyl)benzenesulfonamide

Introduction

CAS No. :	308283-47-8	MDL No. :	MFCD07363824
Formula :	C10H14BrNO2S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	PKTQHWKZGFKXGT-UHFFFAOYSA-N
M.W :	292.19	Pubchem ID :	4820926
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.4
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	64.5
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) :	-6.14 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.35
Log Po/w (XLOGP3) :	2.74
Log Po/w (WLOGP) :	3.61
Log Po/w (MLOGP) :	2.29
Log Po/w (SILICOS-IT) :	1.75
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) :	-3.48
Solubility :	0.0977 mg/ml ; 0.000334 mol/l
Class :	Soluble
Log S (Ali) :	-3.54
Solubility :	0.0843 mg/ml ; 0.000288 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.43
Solubility :	0.0109 mg/ml ; 0.0000372 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.39

Signal Word:	Warning	Class:
Precautionary Statements:	P305+P351+P338-P280	UN#:
Hazard Statements:	H319-H317	Packing Group:
GHS Pictogram:

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