(3-Methoxypyridin-4-yl)methanamine hydrochloride

Introduction

CAS No. :	1841081-76-2	MDL No. :	MFCD28156285
Formula :	C7H11ClN2O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	PARQGMZEHIWLFZ-UHFFFAOYSA-N
M.W :	174.63	Pubchem ID :	76844435
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.29
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	45.37
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) :	-7.02 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.48
Log Po/w (WLOGP) :	1.2
Log Po/w (MLOGP) :	-0.06
Log Po/w (SILICOS-IT) :	0.93
Consensus Log Po/w :	0.51

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.5
Solubility :	5.56 mg/ml ; 0.0319 mol/l
Class :	Very soluble
Log S (Ali) :	-1.06
Solubility :	15.2 mg/ml ; 0.087 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.17
Solubility :	1.18 mg/ml ; 0.00678 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:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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