2-Amino-5-bromonicotinonitrile

Introduction

CAS No. :	709652-82-4	MDL No. :	MFCD08688591
Formula :	C6H4BrN3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	UJKZMLZIIIGCMI-UHFFFAOYSA-N
M.W :	198.02	Pubchem ID :	24229199
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 :	1.0
Molar Refractivity :	41.06
TPSA :	62.7 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.46 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.29
Log Po/w (XLOGP3) :	1.47
Log Po/w (WLOGP) :	1.31
Log Po/w (MLOGP) :	0.36
Log Po/w (SILICOS-IT) :	1.29
Consensus Log Po/w :	1.14

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.44
Solubility :	0.723 mg/ml ; 0.00365 mol/l
Class :	Soluble
Log S (Ali) :	-2.39
Solubility :	0.801 mg/ml ; 0.00404 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.61
Solubility :	0.487 mg/ml ; 0.00246 mol/l
Class :	Soluble

Medicinal Chemistry

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

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P261-P280-P301+P310-P305+P351+P338	UN#:	2811
Hazard Statements:	H301-H315-H318-H335	Packing Group:	Ⅲ
GHS Pictogram:

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