6-Methylpyridine-2,5-diamine

Introduction

CAS No. :	6992-84-3	MDL No. :	MFCD03427655
Formula :	C6H9N3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BPOAAORKNIRNMF-UHFFFAOYSA-N
M.W :	123.16	Pubchem ID :	2734421
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.17
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	2.0
Molar Refractivity :	38.01
TPSA :	64.93 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) :	-6.9 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.89
Log Po/w (XLOGP3) :	0.22
Log Po/w (WLOGP) :	0.57
Log Po/w (MLOGP) :	-0.07
Log Po/w (SILICOS-IT) :	0.39
Consensus Log Po/w :	0.4

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.24
Solubility :	7.16 mg/ml ; 0.0581 mol/l
Class :	Very soluble
Log S (Ali) :	-1.14
Solubility :	8.86 mg/ml ; 0.0719 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.65
Solubility :	2.76 mg/ml ; 0.0224 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.41

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P330-P363-P501	UN#:	N/A
Hazard Statements:	H302-H312-H332	Packing Group:	N/A
GHS Pictogram:

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