2-Bromo-6-methoxy-3-nitropyridine

Introduction

CAS No. :	344296-05-5	MDL No. :	MFCD07774106
Formula :	C6H5BrN2O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GYUZCAKTIFPHRB-UHFFFAOYSA-N
M.W :	233.02	Pubchem ID :	13040384
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 :	0.0
Molar Refractivity :	47.25
TPSA :	67.94 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.29 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.38
Log Po/w (XLOGP3) :	2.01
Log Po/w (WLOGP) :	1.76
Log Po/w (MLOGP) :	1.04
Log Po/w (SILICOS-IT) :	-0.09
Consensus Log Po/w :	1.22

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.79
Solubility :	0.379 mg/ml ; 0.00163 mol/l
Class :	Soluble
Log S (Ali) :	-3.06
Solubility :	0.201 mg/ml ; 0.000864 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.39
Solubility :	0.943 mg/ml ; 0.00405 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.19

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302+H312+H332-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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