89531-58-8 2-Morpholinoacetic acid hydrochloride

Introduction

CAS No. :	89531-58-8	MDL No. :	MFCD03540888
Formula :	C6H12ClNO3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	ICGYBJNONRDZOP-UHFFFAOYSA-N
M.W :	181.62	Pubchem ID :	17750946
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.83
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	45.47
TPSA :	49.77 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) :	-8.82 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	-1.99
Log Po/w (WLOGP) :	-0.18
Log Po/w (MLOGP) :	-0.5
Log Po/w (SILICOS-IT) :	0.05
Consensus Log Po/w :	-0.52

Druglikeness

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

Water Solubility

Log S (ESOL) :	0.42
Solubility :	477.0 mg/ml ; 2.63 mol/l
Class :	Highly soluble
Log S (Ali) :	1.47
Solubility :	5340.0 mg/ml ; 29.4 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	0.18
Solubility :	274.0 mg/ml ; 1.51 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.66

Signal Word:	Warning	Class:
Precautionary Statements:	P305+P351+P338	UN#:
Hazard Statements:	H319	Packing Group:
GHS Pictogram:

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