3,4-Dimethylpyridin-2-amine

Introduction

CAS No. :	823-39-2	MDL No. :	MFCD02247162
Formula :	C7H10N2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	GJHFAHVMZHRUFR-UHFFFAOYSA-N
M.W :	122.17	Pubchem ID :	11007884
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.29
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	38.57
TPSA :	38.91 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) :	-6.17 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.46
Log Po/w (XLOGP3) :	1.23
Log Po/w (WLOGP) :	1.29
Log Po/w (MLOGP) :	0.89
Log Po/w (SILICOS-IT) :	1.54
Consensus Log Po/w :	1.28

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.87
Solubility :	1.66 mg/ml ; 0.0136 mol/l
Class :	Very soluble
Log S (Ali) :	-1.64
Solubility :	2.77 mg/ml ; 0.0227 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.39
Solubility :	0.493 mg/ml ; 0.00404 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.35

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P260-P264-P270-P271-P280-P301+P310-P302+P352-P304+P340-P311-P312-P314-P321-P322-P330-P361-P363-P403+P233-P405-P501	UN#:	2811
Hazard Statements:	H301-H311-H331-H373	Packing Group:	Ⅲ
GHS Pictogram:

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