287172-61-6 5-Bromo-2,4-difluorobenzene-1-sulfonyl chloride

Introduction

CAS No. :	287172-61-6	MDL No. :	MFCD01940424
Formula :	C6H2BrClF2O2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GSNAPAYUOACKRN-UHFFFAOYSA-N
M.W :	291.50	Pubchem ID :	2773296
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	47.14
TPSA :	42.52 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.06 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.91
Log Po/w (XLOGP3) :	2.84
Log Po/w (WLOGP) :	4.58
Log Po/w (MLOGP) :	3.12
Log Po/w (SILICOS-IT) :	2.94
Consensus Log Po/w :	3.08

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.71
Solubility :	0.0566 mg/ml ; 0.000194 mol/l
Class :	Soluble
Log S (Ali) :	-3.39
Solubility :	0.118 mg/ml ; 0.000406 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.34
Solubility :	0.0133 mg/ml ; 0.0000455 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.15

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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