3-Bromo-2-fluorobenzonitrile

Introduction

CAS No. :	840481-82-5	MDL No. :	MFCD06657980
Formula :	C7H3BrFN	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	AMKVZJOQZLIOSL-UHFFFAOYSA-N
M.W :	200.01	Pubchem ID :	2761200
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	38.81
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) :	-5.79 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.87
Log Po/w (XLOGP3) :	2.43
Log Po/w (WLOGP) :	2.88
Log Po/w (MLOGP) :	2.63
Log Po/w (SILICOS-IT) :	2.9
Consensus Log Po/w :	2.54

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.05
Solubility :	0.176 mg/ml ; 0.000881 mol/l
Class :	Soluble
Log S (Ali) :	-2.57
Solubility :	0.535 mg/ml ; 0.00268 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.62
Solubility :	0.0481 mg/ml ; 0.00024 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.85

Signal Word:	Warning	Class:
Precautionary Statements:	P264-P270-P301+P312-P330-P501	UN#:
Hazard Statements:	H302	Packing Group:
GHS Pictogram:

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