(R)-(1,4-Dioxan-2-yl)methanamine hydrochloride

Introduction

CAS No. :	1523541-84-5	MDL No. :	MFCD27918519
Formula :	C5H12ClNO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	LPQNAKGJOGYMDZ-NUBCRITNSA-N
M.W :	153.61	Pubchem ID :	86811255
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	35.88
TPSA :	44.48 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.5 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	-0.37
Log Po/w (WLOGP) :	0.16
Log Po/w (MLOGP) :	-0.67
Log Po/w (SILICOS-IT) :	0.51
Consensus Log Po/w :	-0.07

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.49
Solubility :	49.3 mg/ml ; 0.321 mol/l
Class :	Very soluble
Log S (Ali) :	-0.1
Solubility :	122.0 mg/ml ; 0.792 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.23
Solubility :	90.0 mg/ml ; 0.586 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.61

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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