(4-Methoxypyridin-2-yl)methanamine dihydrochloride

Introduction

CAS No. :	1344046-06-5	MDL No. :	MFCD20327973
Formula :	C7H12Cl2N2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IEURCDZVESESPI-UHFFFAOYSA-N
M.W :	211.09	Pubchem ID :	71699979
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
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 :	52.33
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) :	-6.65 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.32
Log Po/w (WLOGP) :	2.0
Log Po/w (MLOGP) :	0.26
Log Po/w (SILICOS-IT) :	0.93
Consensus Log Po/w :	0.9

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.22
Solubility :	1.28 mg/ml ; 0.00605 mol/l
Class :	Soluble
Log S (Ali) :	-1.93
Solubility :	2.47 mg/ml ; 0.0117 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.17
Solubility :	1.43 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:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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