5-Chloro-2-cyano-3-nitropyridine

Introduction

CAS No. :	181123-11-5	MDL No. :	MFCD06657552
Formula :	C6H2ClN3O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	UFTRTPYMNGYVGO-UHFFFAOYSA-N
M.W :	183.55	Pubchem ID :	284909
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	42.78
TPSA :	82.5 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.45 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.7
Log Po/w (XLOGP3) :	1.36
Log Po/w (WLOGP) :	1.51
Log Po/w (MLOGP) :	-0.7
Log Po/w (SILICOS-IT) :	-0.15
Consensus Log Po/w :	0.55

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.14
Solubility :	1.33 mg/ml ; 0.00726 mol/l
Class :	Soluble
Log S (Ali) :	-2.69
Solubility :	0.37 mg/ml ; 0.00202 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.11
Solubility :	1.43 mg/ml ; 0.0078 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.25

Signal Word:	Danger	Class:	8,6.1
Precautionary Statements:	P261-P264-P270-P271-P280-P301+P310+P330-P302+P352+P312-P304+P340+P312-P305+P351+P338+P310-P332+P313-P403+P233-P405-P501	UN#:	2923
Hazard Statements:	H301-H312+H332-H315-H318-H335	Packing Group:	Ⅲ
GHS Pictogram:

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