4-Bromo-2-(difluoromethoxy)-1-fluorobenzene

Introduction

CAS No. :	954235-78-0	MDL No. :	MFCD11036068
Formula :	C7H4BrF3O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PMRMESFXMAREHL-UHFFFAOYSA-N
M.W :	241.01	Pubchem ID :	45158709
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	40.69
TPSA :	9.23 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) :	-5.19 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.29
Log Po/w (XLOGP3) :	3.63
Log Po/w (WLOGP) :	4.45
Log Po/w (MLOGP) :	3.3
Log Po/w (SILICOS-IT) :	3.35
Consensus Log Po/w :	3.4

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.86
Solubility :	0.0333 mg/ml ; 0.000138 mol/l
Class :	Soluble
Log S (Ali) :	-3.51
Solubility :	0.0742 mg/ml ; 0.000308 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.88
Solubility :	0.0316 mg/ml ; 0.000131 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.89

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P273-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335-H412	Packing Group:	N/A
GHS Pictogram:

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