(S)-4-Boc-Morpholine-2-carboxylic acid

Introduction

CAS No. :	868689-63-8	MDL No. :	MFCD06200662
Formula :	C10H17NO5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LGWMTRPJZFEWCX-ZETCQYMHSA-N
M.W :	231.25	Pubchem ID :	1519383
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.8
Num. rotatable bonds :	4
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	59.45
TPSA :	76.07 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) :	-7.45 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.05
Log Po/w (XLOGP3) :	0.37
Log Po/w (WLOGP) :	0.33
Log Po/w (MLOGP) :	-0.07
Log Po/w (SILICOS-IT) :	-0.1
Consensus Log Po/w :	0.51

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-1.24
Solubility :	13.2 mg/ml ; 0.0572 mol/l
Class :	Very soluble
Log S (Ali) :	-1.53
Solubility :	6.78 mg/ml ; 0.0293 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.12
Solubility :	177.0 mg/ml ; 0.764 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:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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