6-Methoxypyridine-3,4-diamine

Introduction

CAS No. :	127356-26-7	MDL No. :	MFCD09744015
Formula :	C6H9N3O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	JQDQHTDJIYOWQQ-UHFFFAOYSA-N
M.W :	139.16	Pubchem ID :	10214396
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.17
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	39.54
TPSA :	74.16 Ų

Pharmacokinetics

GI absorption :	High
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) :	-7.3 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.95
Log Po/w (XLOGP3) :	-0.21
Log Po/w (WLOGP) :	0.27
Log Po/w (MLOGP) :	-0.66
Log Po/w (SILICOS-IT) :	-0.08
Consensus Log Po/w :	0.05

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.95
Solubility :	15.7 mg/ml ; 0.113 mol/l
Class :	Very soluble
Log S (Ali) :	-0.89
Solubility :	17.9 mg/ml ; 0.129 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.41
Solubility :	5.45 mg/ml ; 0.0392 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.99

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H320-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