4-Bromo-2-fluoro-6-(trifluoromethyl)phenol

Introduction

CAS No. :	1224604-17-4	MDL No. :	MFCD16295240
Formula :	C7H3BrF4O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ASJWBFQGKNTKGX-UHFFFAOYSA-N
M.W :	259.00	Pubchem ID :	73553486
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
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 :	41.12
TPSA :	20.23 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.58 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.02
Log Po/w (XLOGP3) :	3.24
Log Po/w (WLOGP) :	4.89
Log Po/w (MLOGP) :	3.71
Log Po/w (SILICOS-IT) :	3.5
Consensus Log Po/w :	3.47

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-3.76
Solubility :	0.0447 mg/ml ; 0.000173 mol/l
Class :	Soluble
Log S (Ali) :	-3.34
Solubility :	0.119 mg/ml ; 0.000459 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.84
Solubility :	0.0371 mg/ml ; 0.000143 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.7

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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