6-Methoxy-3-nitropyridin-2-amine

Introduction

CAS No. :	73896-36-3	MDL No. :	MFCD03206481
Formula :	C6H7N3O3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	RDJILYVRVOTMTQ-UHFFFAOYSA-N
M.W :	169.14	Pubchem ID :	3852428
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.17
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	43.96
TPSA :	93.96 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) :	-6.49 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.71
Log Po/w (XLOGP3) :	1.19
Log Po/w (WLOGP) :	0.59
Log Po/w (MLOGP) :	-0.7
Log Po/w (SILICOS-IT) :	-1.49
Consensus Log Po/w :	0.06

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.88
Solubility :	2.25 mg/ml ; 0.0133 mol/l
Class :	Very soluble
Log S (Ali) :	-2.76
Solubility :	0.294 mg/ml ; 0.00174 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.17
Solubility :	11.5 mg/ml ; 0.0678 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.18

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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