1,1,1-Trifluoro-N-phenylmethanesulfonamide

Introduction

CAS No. :	456-64-4	MDL No. :	MFCD00521820
Formula :	C7H6F3NO2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OXDSKEQSEGDAFN-UHFFFAOYSA-N
M.W :	225.19	Pubchem ID :	68012
Synonyms :		Chemical Name :	1,1,1-Trifluoro-N-phenylmethanesulfonamide

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	3
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	44.9
TPSA :	54.55 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.51 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.97
Log Po/w (XLOGP3) :	3.05
Log Po/w (WLOGP) :	4.1
Log Po/w (MLOGP) :	1.13
Log Po/w (SILICOS-IT) :	0.97
Consensus Log Po/w :	2.04

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.28
Solubility :	0.119 mg/ml ; 0.000529 mol/l
Class :	Soluble
Log S (Ali) :	-3.86
Solubility :	0.031 mg/ml ; 0.000137 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.27
Solubility :	0.121 mg/ml ; 0.00054 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.84

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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