2-(Trifluoromethoxy)benzenesulfonamide

Introduction

CAS No. :	37526-59-3	MDL No. :	MFCD01320751
Formula :	C7H6F3NO3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HIFGQHGWMTZMOH-UHFFFAOYSA-N
M.W :	241.19	Pubchem ID :	2777208
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	3
Num. H-bond acceptors :	7.0
Num. H-bond donors :	1.0
Molar Refractivity :	44.12
TPSA :	77.77 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) :	-6.68 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.35
Log Po/w (XLOGP3) :	1.53
Log Po/w (WLOGP) :	3.57
Log Po/w (MLOGP) :	0.54
Log Po/w (SILICOS-IT) :	0.62
Consensus Log Po/w :	1.52

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.4
Solubility :	0.966 mg/ml ; 0.00401 mol/l
Class :	Soluble
Log S (Ali) :	-2.77
Solubility :	0.408 mg/ml ; 0.00169 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.6
Solubility :	0.61 mg/ml ; 0.00253 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.24

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

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