1103234-56-5|2,6-Difluoro-3-(propylsulfonamido)benzoic acid

Introduction

CAS No. :	1103234-56-5	MDL No. :	MFCD18157658
Formula :	C10H11F2NO4S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	RTAWCKGXCGSFJI-UHFFFAOYSA-N
M.W :	279.26	Pubchem ID :	46192923
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.3
Num. rotatable bonds :	5
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	61.2
TPSA :	91.85 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.93 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.66
Log Po/w (XLOGP3) :	1.51
Log Po/w (WLOGP) :	3.55
Log Po/w (MLOGP) :	0.62
Log Po/w (SILICOS-IT) :	1.4
Consensus Log Po/w :	1.55

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-2.44
Solubility :	1.02 mg/ml ; 0.00364 mol/l
Class :	Soluble
Log S (Ali) :	-3.05
Solubility :	0.251 mg/ml ; 0.000897 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.5
Solubility :	0.0881 mg/ml ; 0.000316 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.36

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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