4-Bromo-2,6-dichlorobenzene-1-sulfonyl chloride

Introduction

CAS No. :	351003-54-8	MDL No. :	MFCD03094651
Formula :	C6H2BrCl3O2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CKJIKXAPXLPSCL-UHFFFAOYSA-N
M.W :	324.41	Pubchem ID :	2737466
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	57.25
TPSA :	42.52 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.52 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.01
Log Po/w (XLOGP3) :	3.89
Log Po/w (WLOGP) :	4.76
Log Po/w (MLOGP) :	3.42
Log Po/w (SILICOS-IT) :	3.38
Consensus Log Po/w :	3.49

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.58
Solubility :	0.00858 mg/ml ; 0.0000265 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.48
Solubility :	0.0107 mg/ml ; 0.0000331 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.0
Solubility :	0.00325 mg/ml ; 0.00001 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.2

Signal Word:	Danger	Class:	8
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	3261
Hazard Statements:	H314	Packing Group:	Ⅱ
GHS Pictogram:

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