2-Chloro-3-fluoroisonicotinonitrile

Introduction

CAS No. :	870065-56-8	MDL No. :	MFCD18802658
Formula :	C6H2ClFN2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	QAOWEVASRZNFBJ-UHFFFAOYSA-N
M.W :	156.54	Pubchem ID :	71757315
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
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 :	33.92
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) :	-6.1 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.38
Log Po/w (XLOGP3) :	1.63
Log Po/w (WLOGP) :	2.17
Log Po/w (MLOGP) :	0.83
Log Po/w (SILICOS-IT) :	2.39
Consensus Log Po/w :	1.68

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.28
Solubility :	0.819 mg/ml ; 0.00523 mol/l
Class :	Soluble
Log S (Ali) :	-2.01
Solubility :	1.52 mg/ml ; 0.00971 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.99
Solubility :	0.159 mg/ml ; 0.00102 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.89

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P264-P271-P280-P302+P352-P304+P340+P312-P305+P351+P338-P332+P313-P337+P313-P403+P233-P405-P501	UN#:
Hazard Statements:	H315-H319-H335	Packing Group:
GHS Pictogram:

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