4-Bromo-2,6-difluorobenzonitrile

Introduction

CAS No. :	123843-67-4	MDL No. :	MFCD01310981
Formula :	C7H2BrF2N	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	TZHQWUAOIWRFSW-UHFFFAOYSA-N
M.W :	218.00	Pubchem ID :	2756916
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	38.77
TPSA :	23.79 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) :	-5.83 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.89
Log Po/w (XLOGP3) :	2.53
Log Po/w (WLOGP) :	3.44
Log Po/w (MLOGP) :	3.05
Log Po/w (SILICOS-IT) :	3.32
Consensus Log Po/w :	2.85

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.19
Solubility :	0.141 mg/ml ; 0.000647 mol/l
Class :	Soluble
Log S (Ali) :	-2.68
Solubility :	0.459 mg/ml ; 0.00211 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.9
Solubility :	0.0274 mg/ml ; 0.000126 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.6

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P301+P330+P331-P312-P304+P340-P302+P352-P337+P313-P280	UN#:	3439
Hazard Statements:	H311-H315-H319-H302+H332	Packing Group:	Ⅲ
GHS Pictogram:

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