2-(Methylamino)-5-nitropyridine

Introduction

CAS No. :	4093-89-4	MDL No. :	MFCD00152624
Formula :	C6H7N3O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	QCSKSRVVPACJEC-UHFFFAOYSA-N
M.W :	153.14	Pubchem ID :	265883
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.17
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	42.36
TPSA :	70.74 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.3 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.1
Log Po/w (XLOGP3) :	1.32
Log Po/w (WLOGP) :	0.84
Log Po/w (MLOGP) :	-0.56
Log Po/w (SILICOS-IT) :	-1.12
Consensus Log Po/w :	0.32

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.89
Solubility :	1.96 mg/ml ; 0.0128 mol/l
Class :	Very soluble
Log S (Ali) :	-2.41
Solubility :	0.601 mg/ml ; 0.00392 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.83
Solubility :	2.27 mg/ml ; 0.0148 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.03

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

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