(S)-tert-Butyl 6-(aminomethyl)-2,2-dimethylmorpholine-4-carboxylate oxalate

Introduction

CAS No. :	1951425-14-1	MDL No. :	MFCD28291834
Formula :	C14H26N2O7	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WQCZAAPKLLZPSE-FVGYRXGTSA-N
M.W :	334.37	Pubchem ID :	118992289
Synonyms :

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.79
Num. rotatable bonds :	5
Num. H-bond acceptors :	8.0
Num. H-bond donors :	3.0
Molar Refractivity :	85.31
TPSA :	139.39 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-9.8 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.61
Log Po/w (XLOGP3) :	-2.05
Log Po/w (WLOGP) :	0.13
Log Po/w (MLOGP) :	-0.62
Log Po/w (SILICOS-IT) :	0.68
Consensus Log Po/w :	0.15

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	1.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-0.29
Solubility :	171.0 mg/ml ; 0.511 mol/l
Class :	Very soluble
Log S (Ali) :	-0.35
Solubility :	149.0 mg/ml ; 0.446 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.55
Solubility :	9.42 mg/ml ; 0.0282 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.61

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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