6-Methoxy-2-methyl-3-nitropyridine

Introduction

CAS No. :	5467-69-6	MDL No. :	MFCD03095076
Formula :	C7H8N2O3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	GSJQJZOENXJWIP-UHFFFAOYSA-N
M.W :	168.15	Pubchem ID :	230475
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.29
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	44.52
TPSA :	67.94 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) :	-6.34 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.32
Log Po/w (XLOGP3) :	1.39
Log Po/w (WLOGP) :	1.31
Log Po/w (MLOGP) :	0.61
Log Po/w (SILICOS-IT) :	-0.37
Consensus Log Po/w :	0.85

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.0
Solubility :	1.7 mg/ml ; 0.0101 mol/l
Class :	Very soluble
Log S (Ali) :	-2.42
Solubility :	0.639 mg/ml ; 0.0038 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.91
Solubility :	2.05 mg/ml ; 0.0122 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.96

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H315-H319-H335	Packing Group:
GHS Pictogram:

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