(R)-tert-Butyl 2-(2-hydroxyethyl)morpholine-4-carboxylate

Introduction

CAS No. :	136992-21-7	MDL No. :	MFCD11865208
Formula :	C11H21NO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VUDVZUAUPOAVLM-SECBINFHSA-N
M.W :	231.29	Pubchem ID :	44182315
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.91
Num. rotatable bonds :	5
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	63.65
TPSA :	59.0 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) :	-7.37 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.74
Log Po/w (XLOGP3) :	0.48
Log Po/w (WLOGP) :	0.62
Log Po/w (MLOGP) :	0.32
Log Po/w (SILICOS-IT) :	0.71
Consensus Log Po/w :	0.97

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.25
Solubility :	13.1 mg/ml ; 0.0567 mol/l
Class :	Very soluble
Log S (Ali) :	-1.29
Solubility :	11.9 mg/ml ; 0.0515 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.98
Solubility :	24.4 mg/ml ; 0.105 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.12

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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