2-Amino-5-bromo-4-methyl-3-nitropyridine

Introduction

CAS No. :	100367-40-6	MDL No. :	MFCD00092197
Formula :	C6H6BrN3O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	KFVGEPWMVKZPND-UHFFFAOYSA-N
M.W :	232.04	Pubchem ID :	7213207
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.17
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	50.13
TPSA :	84.73 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
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) :	1.13
Log Po/w (XLOGP3) :	1.94
Log Po/w (WLOGP) :	1.65
Log Po/w (MLOGP) :	1.04
Log Po/w (SILICOS-IT) :	-0.35
Consensus Log Po/w :	1.08

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.8
Solubility :	0.364 mg/ml ; 0.00157 mol/l
Class :	Soluble
Log S (Ali) :	-3.34
Solubility :	0.105 mg/ml ; 0.000453 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.29
Solubility :	1.18 mg/ml ; 0.00509 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.26

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

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