2-Amino-5-bromo-3,4-dimethylpyridine

Introduction

CAS No. :	374537-97-0	MDL No. :	MFCD02093947
Formula :	C7H9BrN2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YAVKJNIMFGZBSY-UHFFFAOYSA-N
M.W :	201.06	Pubchem ID :	7010307
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.29
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	46.27
TPSA :	38.91 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.16 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.89
Log Po/w (XLOGP3) :	1.92
Log Po/w (WLOGP) :	2.05
Log Po/w (MLOGP) :	1.65
Log Po/w (SILICOS-IT) :	2.2
Consensus Log Po/w :	1.94

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.74
Solubility :	0.366 mg/ml ; 0.00182 mol/l
Class :	Soluble
Log S (Ali) :	-2.36
Solubility :	0.876 mg/ml ; 0.00436 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.3
Solubility :	0.101 mg/ml ; 0.000504 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.75

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:
Hazard Statements:	H302	Packing Group:
GHS Pictogram:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine