17635-21-1 2,3,6-Trimethylquinoxaline

Introduction

CAS No. :	17635-21-1	MDL No. :	MFCD00047593
Formula :	C11H12N2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	GQRWKGBOBWHKHP-UHFFFAOYSA-N
M.W :	172.23	Pubchem ID :	87204
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.27
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	54.44
TPSA :	25.78 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) :	-5.67 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.37
Log Po/w (XLOGP3) :	2.37
Log Po/w (WLOGP) :	2.56
Log Po/w (MLOGP) :	1.78
Log Po/w (SILICOS-IT) :	3.33
Consensus Log Po/w :	2.48

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.97
Solubility :	0.184 mg/ml ; 0.00107 mol/l
Class :	Soluble
Log S (Ali) :	-2.55
Solubility :	0.483 mg/ml ; 0.00281 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.49
Solubility :	0.00564 mg/ml ; 0.0000327 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.65

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P273-P305+P351+P338	UN#:
Hazard Statements:	H315-H319-H335-H412	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