tert-Butyl morpholine-4-carboxylate

Introduction

CAS No. :	220199-85-9	MDL No. :	MFCD11111782
Formula :	C9H17NO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JDDPITNKUXPLSB-UHFFFAOYSA-N
M.W :	187.24	Pubchem ID :	11435389
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.89
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	52.87
TPSA :	38.77 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.92 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.55
Log Po/w (XLOGP3) :	0.74
Log Po/w (WLOGP) :	0.87
Log Po/w (MLOGP) :	0.56
Log Po/w (SILICOS-IT) :	0.84
Consensus Log Po/w :	1.11

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.27
Solubility :	10.1 mg/ml ; 0.0538 mol/l
Class :	Very soluble
Log S (Ali) :	-1.13
Solubility :	13.8 mg/ml ; 0.0736 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.97
Solubility :	20.2 mg/ml ; 0.108 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.38

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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