6-((1-Methyl-4-nitro-1H-imidazol-5-yl)thio)-9H-purine

Introduction

CAS No. :	446-86-6	MDL No. :	MFCD00055974
Formula :	C9H7N7O2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LMEKQMALGUDUQG-UHFFFAOYSA-N
M.W :	277.26	Pubchem ID :	2265
Synonyms :	BW 57-322;Azamune;Azathioprine, US brand name: Imuran. Foreign brand name: Imurel. Abbreviations: AZA. AZTP.;NSC 39084;Imuran;Azoran	Chemical Name :	6-((1-Methyl-4-nitro-1H-imidazol-5-yl)thio)-9H-purine

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	14
Fraction Csp3 :	0.11
Num. rotatable bonds :	3
Num. H-bond acceptors :	6.0
Num. H-bond donors :	1.0
Molar Refractivity :	68.12
TPSA :	143.4 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.79 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.75
Log Po/w (XLOGP3) :	0.28
Log Po/w (WLOGP) :	1.15
Log Po/w (MLOGP) :	0.55
Log Po/w (SILICOS-IT) :	-1.11
Consensus Log Po/w :	0.32

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.08
Solubility :	2.29 mg/ml ; 0.00827 mol/l
Class :	Soluble
Log S (Ali) :	-2.85
Solubility :	0.389 mg/ml ; 0.0014 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.57
Solubility :	0.741 mg/ml ; 0.00267 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.9

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335-H351-H361	Packing Group:	N/A
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