Methyl morpholine-3-carboxylate hydrochloride

Introduction

CAS No. :	1214686-81-3	MDL No. :	MFCD09263285
Formula :	C6H12ClNO3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	NSWULSIFJKMWPM-UHFFFAOYSA-N
M.W :	181.62	Pubchem ID :	42614243
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 :	44.89
TPSA :	47.56 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) :	-7.28 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.18
Log Po/w (WLOGP) :	-0.43
Log Po/w (MLOGP) :	-0.5
Log Po/w (SILICOS-IT) :	0.36
Consensus Log Po/w :	-0.08

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.95
Solubility :	20.5 mg/ml ; 0.113 mol/l
Class :	Very soluble
Log S (Ali) :	-0.74
Solubility :	33.3 mg/ml ; 0.183 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.6
Solubility :	45.2 mg/ml ; 0.249 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.36

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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