5-Bromo-6-methoxy-3-nitropyridin-2-amine

Introduction

CAS No. :	1017782-09-0	MDL No. :	MFCD09997888
Formula :	C6H6BrN3O3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	RJUQFVVTWROHSV-UHFFFAOYSA-N
M.W :	248.03	Pubchem ID :	53408122
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
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 :	51.66
TPSA :	93.96 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.48 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.52
Log Po/w (XLOGP3) :	1.88
Log Po/w (WLOGP) :	1.35
Log Po/w (MLOGP) :	0.09
Log Po/w (SILICOS-IT) :	-0.77
Consensus Log Po/w :	0.81

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.77
Solubility :	0.42 mg/ml ; 0.00169 mol/l
Class :	Soluble
Log S (Ali) :	-3.48
Solubility :	0.083 mg/ml ; 0.000335 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.03
Solubility :	2.3 mg/ml ; 0.00929 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.36

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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