6-Bromo-2-methoxy-3-(4-methyl-1H-imidazol-1-yl)pyridine

Introduction

CAS No. :	1123194-98-8	MDL No. :	MFCD19690830
Formula :	C10H10BrN3O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	UDJPEUQUZMPTFQ-UHFFFAOYSA-N
M.W :	268.11	Pubchem ID :	57609300
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.2
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	60.52
TPSA :	39.94 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.28 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.54
Log Po/w (XLOGP3) :	2.33
Log Po/w (WLOGP) :	2.35
Log Po/w (MLOGP) :	1.27
Log Po/w (SILICOS-IT) :	2.09
Consensus Log Po/w :	2.12

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.38
Solubility :	0.112 mg/ml ; 0.000416 mol/l
Class :	Soluble
Log S (Ali) :	-2.81
Solubility :	0.417 mg/ml ; 0.00156 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.92
Solubility :	0.032 mg/ml ; 0.000119 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.5

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	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