(S)-tert-Butyl 2-(hydroxymethyl)morpholine-4-carboxylate

Introduction

CAS No. :	135065-76-8	MDL No. :	MFCD09260606
Formula :	C10H19NO4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	-
M.W :	217.26	Pubchem ID :	-
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.9
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	58.84
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) :	-7.54 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.59
Log Po/w (XLOGP3) :	0.12
Log Po/w (WLOGP) :	0.23
Log Po/w (MLOGP) :	0.03
Log Po/w (SILICOS-IT) :	0.33
Consensus Log Po/w :	0.66

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.0
Solubility :	21.8 mg/ml ; 0.1 mol/l
Class :	Very soluble
Log S (Ali) :	-0.91
Solubility :	26.4 mg/ml ; 0.122 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.57
Solubility :	58.2 mg/ml ; 0.268 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.14

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

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