3,4,5-Trifluorophenol

Introduction

CAS No. :	99627-05-1	MDL No. :	MFCD00042427
Formula :	C6H3F3O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	ZRTWIJKGTUGZJY-UHFFFAOYSA-N
M.W :	148.08	Pubchem ID :	2777943
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	28.34
TPSA :	20.23 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) :	-5.8 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.38
Log Po/w (XLOGP3) :	1.97
Log Po/w (WLOGP) :	3.07
Log Po/w (MLOGP) :	2.78
Log Po/w (SILICOS-IT) :	2.64
Consensus Log Po/w :	2.37

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.44
Solubility :	0.534 mg/ml ; 0.0036 mol/l
Class :	Soluble
Log S (Ali) :	-2.02
Solubility :	1.41 mg/ml ; 0.00954 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.64
Solubility :	0.339 mg/ml ; 0.00229 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.2

Signal Word:	Danger	Class:	8,6.1
Precautionary Statements:	P273-P280-P301+P310-P305+P351+P338-P310	UN#:	2923
Hazard Statements:	H301-H314-H411	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