Phenyl Trifluoromethanesulfonate

Introduction

CAS No. :	17763-67-6	MDL No. :	MFCD00192399
Formula :	C7H5F3O3S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	GRJHONXDTNBDTC-UHFFFAOYSA-N
M.W :	226.17	Pubchem ID :	548641
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	3
Num. H-bond acceptors :	6.0
Num. H-bond donors :	0.0
Molar Refractivity :	42.09
TPSA :	51.75 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.93 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.49
Log Po/w (XLOGP3) :	2.46
Log Po/w (WLOGP) :	4.26
Log Po/w (MLOGP) :	1.94
Log Po/w (SILICOS-IT) :	1.29
Consensus Log Po/w :	2.29

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.91
Solubility :	0.277 mg/ml ; 0.00123 mol/l
Class :	Soluble
Log S (Ali) :	-3.19
Solubility :	0.146 mg/ml ; 0.000645 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.96
Solubility :	0.25 mg/ml ; 0.0011 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.39

Signal Word:	Danger	Class:	6.1,8
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	2927
Hazard Statements:	H301-H311-H314	Packing Group:	Ⅱ
GHS Pictogram:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine