2-Thenoyltrifluoroacetone

Introduction

CAS No. :	326-91-0	MDL No. :	MFCD00005445
Formula :	C8H5F3O2S	Boiling Point :	-
Linear Structure Formula :	F3CC(O)CH2C(O)(C4H3S)	InChI Key :	TXBBUSUXYMIVOS-UHFFFAOYSA-N
M.W :	222.18	Pubchem ID :	5601
Synonyms :	HTTA;TTA;Thenoyltrifluoroacetone;NSC 405706;NSC 405705;NSC 405704;NSC 405703;NSC 405702;NSC 66544;TTFA

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.25
Num. rotatable bonds :	4
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	44.52
TPSA :	62.38 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) :	-6.62 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.53
Log Po/w (XLOGP3) :	1.46
Log Po/w (WLOGP) :	3.71
Log Po/w (MLOGP) :	0.89
Log Po/w (SILICOS-IT) :	3.64
Consensus Log Po/w :	2.25

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.14
Solubility :	1.62 mg/ml ; 0.00728 mol/l
Class :	Soluble
Log S (Ali) :	-2.38
Solubility :	0.934 mg/ml ; 0.00421 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.86
Solubility :	0.305 mg/ml ; 0.00137 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.08

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:

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