2-(5-Bromo-3-fluoropyridin-2-yl)acetonitrile

Introduction

CAS No. :	831203-14-6	MDL No. :	MFCD15526566
Formula :	C7H4BrFN2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WGJBIRWYBFXNFT-UHFFFAOYSA-N
M.W :	215.02	Pubchem ID :	53403676
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	41.42
TPSA :	36.68 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) :	-6.67 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.74
Log Po/w (XLOGP3) :	1.33
Log Po/w (WLOGP) :	2.47
Log Po/w (MLOGP) :	1.31
Log Po/w (SILICOS-IT) :	2.73
Consensus Log Po/w :	1.92

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.35
Solubility :	0.963 mg/ml ; 0.00448 mol/l
Class :	Soluble
Log S (Ali) :	-1.7
Solubility :	4.27 mg/ml ; 0.0199 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.65
Solubility :	0.0477 mg/ml ; 0.000222 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.78

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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