1416445-02-7 (R)-4-(tert-Butoxycarbonyl)-6,6-dimethylmorpholine-2-carboxylic acid

Introduction

CAS No. :	1416445-02-7	MDL No. :	MFCD22690355
Formula :	C12H21NO5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UVCRSTLUNAIJQQ-MRVPVSSYSA-N
M.W :	259.30	Pubchem ID :	71742810
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.83
Num. rotatable bonds :	4
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	69.1
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) :	-7.19 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.5
Log Po/w (XLOGP3) :	0.98
Log Po/w (WLOGP) :	1.1
Log Po/w (MLOGP) :	0.5
Log Po/w (SILICOS-IT) :	0.49
Consensus Log Po/w :	1.12

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.8
Solubility :	4.1 mg/ml ; 0.0158 mol/l
Class :	Very soluble
Log S (Ali) :	-2.17
Solubility :	1.77 mg/ml ; 0.00683 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-0.88
Solubility :	34.5 mg/ml ; 0.133 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.35

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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