5-Bromo-N,4-dimethyl-3-nitropyridin-2-amine

Introduction

CAS No. :	155790-01-5	MDL No. :	MFCD08692210
Formula :	C7H8BrN3O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	FUXNDASZVILVLM-UHFFFAOYSA-N
M.W :	246.06	Pubchem ID :	14929585
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.29
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	55.03
TPSA :	70.74 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) :	-5.95 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.65
Log Po/w (XLOGP3) :	2.61
Log Po/w (WLOGP) :	1.91
Log Po/w (MLOGP) :	1.37
Log Po/w (SILICOS-IT) :	0.02
Consensus Log Po/w :	1.51

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.22
Solubility :	0.148 mg/ml ; 0.000603 mol/l
Class :	Soluble
Log S (Ali) :	-3.75
Solubility :	0.0442 mg/ml ; 0.00018 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.09
Solubility :	0.2 mg/ml ; 0.000813 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.43

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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