3-Methylpyridin-2-amine

Introduction

CAS No. :	1603-40-3	MDL No. :	MFCD00006320
Formula :	C6H8N2	Boiling Point :	No data available
Linear Structure Formula :	C5H3N(NH2)(CH3)	InChI Key :	RGDQRXPEZUNWHX-UHFFFAOYSA-N
M.W :	108.14	Pubchem ID :	15347
Synonyms :		Chemical Name :	3-Methylpyridin-2-amine

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.17
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	33.61
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) :	-6.34 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.24
Log Po/w (XLOGP3) :	0.87
Log Po/w (WLOGP) :	0.98
Log Po/w (MLOGP) :	0.54
Log Po/w (SILICOS-IT) :	1.14
Consensus Log Po/w :	0.95

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.61
Solubility :	2.63 mg/ml ; 0.0243 mol/l
Class :	Very soluble
Log S (Ali) :	-1.27
Solubility :	5.79 mg/ml ; 0.0536 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.99
Solubility :	1.11 mg/ml ; 0.0103 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.13

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P280-P301+P310	UN#:	2810
Hazard Statements:	H301+H311+H331-H373	Packing Group:	Ⅲ
GHS Pictogram:

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