N2-Methylpyridine-2,3-diamine

Introduction

CAS No. :	5028-20-6	MDL No. :	MFCD08692132
Formula :	C6H9N3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	COANMWJRJDRXNS-UHFFFAOYSA-N
M.W :	123.16	Pubchem ID :	12343669
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.17
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	2.0
Molar Refractivity :	37.95
TPSA :	50.94 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.7 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.91
Log Po/w (XLOGP3) :	0.49
Log Po/w (WLOGP) :	0.52
Log Po/w (MLOGP) :	-0.07
Log Po/w (SILICOS-IT) :	0.32
Consensus Log Po/w :	0.43

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.34
Solubility :	5.63 mg/ml ; 0.0458 mol/l
Class :	Very soluble
Log S (Ali) :	-1.13
Solubility :	9.14 mg/ml ; 0.0742 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.06
Solubility :	1.08 mg/ml ; 0.00873 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.59

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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