4-Fluoro-3-trifluoromethylphenol

Introduction

CAS No. :	61721-07-1	MDL No. :	MFCD00043875
Formula :	C7H4F4O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	DHPCRFYUUWAGAH-UHFFFAOYSA-N
M.W :	180.10	Pubchem ID :	601854
Synonyms :		Chemical Name :	4-Fluoro-3-trifluoromethylphenol

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	1
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	33.43
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) :	-5.59 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.57
Log Po/w (XLOGP3) :	2.55
Log Po/w (WLOGP) :	4.12
Log Po/w (MLOGP) :	2.99
Log Po/w (SILICOS-IT) :	2.79
Consensus Log Po/w :	2.81

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.87
Solubility :	0.245 mg/ml ; 0.00136 mol/l
Class :	Soluble
Log S (Ali) :	-2.62
Solubility :	0.43 mg/ml ; 0.00239 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.99
Solubility :	0.186 mg/ml ; 0.00103 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.26

Signal Word:	Danger	Class:	8
Precautionary Statements:	P501-P261-P273-P272-P270-P210-P234-P264-P280-P370+P378-P390-P391-P362+P364-P303+P361+P353-P333+P313-P301+P330+P331-P301+P312+P330-P304+P340+P310-P305+P351+P338+P310-P403+P235-P406-P405	UN#:	3265
Hazard Statements:	H302-H314-H317-H411-H227-H290	Packing Group:	Ⅱ
GHS Pictogram:

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