2,4,5-Trifluorophenol

Introduction

CAS No. :	2268-16-8	MDL No. :	MFCD00061215
Formula :	C6H3F3O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ODGMYCITQAIRCI-UHFFFAOYSA-N
M.W :	148.08	Pubchem ID :	123153
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) :	-5.88 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.61
Log Po/w (XLOGP3) :	1.87
Log Po/w (WLOGP) :	3.07
Log Po/w (MLOGP) :	2.78
Log Po/w (SILICOS-IT) :	2.64
Consensus Log Po/w :	2.39

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.38
Solubility :	0.617 mg/ml ; 0.00417 mol/l
Class :	Soluble
Log S (Ali) :	-1.92
Solubility :	1.79 mg/ml ; 0.0121 mol/l
Class :	Very 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 :	1.34

Signal Word:	Danger	Class:	4.1,8
Precautionary Statements:	P264-P270-P271-P280-P304+P340-P305+P351+P338-P310-P330-P331-P363-P370+P378-P403-P501	UN#:	2925
Hazard Statements:	H228-H302+H312+H332-H314	Packing Group:	Ⅲ
GHS Pictogram:

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