(5-Methoxy-3-methylpyridin-2-yl)methanamine

Introduction

CAS No. :	1256792-17-2	MDL No. :	MFCD18255406
Formula :	C8H12N2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	AZCYXVZUAKMYPQ-UHFFFAOYSA-N
M.W :	152.19	Pubchem ID :	92134851
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.38
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	43.37
TPSA :	48.14 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) :	-7.17 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.59
Log Po/w (XLOGP3) :	0.08
Log Po/w (WLOGP) :	0.71
Log Po/w (MLOGP) :	-0.06
Log Po/w (SILICOS-IT) :	1.38
Consensus Log Po/w :	0.74

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.11
Solubility :	11.9 mg/ml ; 0.0784 mol/l
Class :	Very soluble
Log S (Ali) :	-0.65
Solubility :	34.5 mg/ml ; 0.226 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.57
Solubility :	0.412 mg/ml ; 0.0027 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.8

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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