Methyl 3-(2,6-difluorophenylsulfonamido)-2-fluorobenzoate

Introduction

CAS No. :	1195768-19-4	MDL No. :	MFCD18447698
Formula :	C14H10F3NO4S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	COSCWKICERLCEK-UHFFFAOYSA-N
M.W :	345.29	Pubchem ID :	57989692
Synonyms :

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.07
Num. rotatable bonds :	5
Num. H-bond acceptors :	7.0
Num. H-bond donors :	1.0
Molar Refractivity :	74.71
TPSA :	80.85 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.56 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.2
Log Po/w (XLOGP3) :	2.6
Log Po/w (WLOGP) :	4.84
Log Po/w (MLOGP) :	3.23
Log Po/w (SILICOS-IT) :	2.74
Consensus Log Po/w :	3.12

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.67
Solubility :	0.073 mg/ml ; 0.000211 mol/l
Class :	Soluble
Log S (Ali) :	-3.95
Solubility :	0.039 mg/ml ; 0.000113 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.77
Solubility :	0.000588 mg/ml ; 0.0000017 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.51

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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