2-Methyl-3-nitropyridine

Introduction

CAS No. :	18699-87-1	MDL No. :	MFCD04114137
Formula :	C6H6N2O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	CCFGTKQIRWHYTB-UHFFFAOYSA-N
M.W :	138.12	Pubchem ID :	329360
Synonyms :		Chemical Name :	2-Methyl-3-nitropyridine

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.17
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	38.02
TPSA :	58.71 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) :	-6.38 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.15
Log Po/w (XLOGP3) :	1.08
Log Po/w (WLOGP) :	1.3
Log Po/w (MLOGP) :	0.41
Log Po/w (SILICOS-IT) :	-0.35
Consensus Log Po/w :	0.72

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.75
Solubility :	2.43 mg/ml ; 0.0176 mol/l
Class :	Very soluble
Log S (Ali) :	-1.9
Solubility :	1.72 mg/ml ; 0.0125 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.76
Solubility :	2.38 mg/ml ; 0.0172 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.73

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

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