tert-butyl (2-(methoxy(methyl)amino)-2-oxoethyl)carbamate

Introduction

CAS No. :	121505-93-9	MDL No. :	MFCD00674101
Formula :	C9H18N2O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XJVZHKXGDQXSNT-UHFFFAOYSA-N
M.W :	218.25	Pubchem ID :	4428209
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.78
Num. rotatable bonds :	7
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	54.07
TPSA :	67.87 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) :	-7.28 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.55
Log Po/w (XLOGP3) :	0.5
Log Po/w (WLOGP) :	0.53
Log Po/w (MLOGP) :	0.42
Log Po/w (SILICOS-IT) :	-0.59
Consensus Log Po/w :	0.68

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.05
Solubility :	19.6 mg/ml ; 0.0899 mol/l
Class :	Very soluble
Log S (Ali) :	-1.5
Solubility :	6.98 mg/ml ; 0.032 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.04
Solubility :	19.7 mg/ml ; 0.0904 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.79

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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