(S)-tert-Butyl (3-hydroxy-1-(methoxy(methyl)amino)-1-oxopropan-2-yl)carbamate

Introduction

CAS No. :	122709-20-0	MDL No. :	MFCD11041264
Formula :	C10H20N2O5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DJHNFMPUFGYKTR-ZETCQYMHSA-N
M.W :	248.28	Pubchem ID :	11075799
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.8
Num. rotatable bonds :	8
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	60.04
TPSA :	88.1 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) :	-7.92 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.45
Log Po/w (XLOGP3) :	-0.15
Log Po/w (WLOGP) :	-0.11
Log Po/w (MLOGP) :	-0.08
Log Po/w (SILICOS-IT) :	-0.89
Consensus Log Po/w :	0.24

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.76
Solubility :	43.5 mg/ml ; 0.175 mol/l
Class :	Very soluble
Log S (Ali) :	-1.25
Solubility :	14.1 mg/ml ; 0.0568 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.52
Solubility :	75.7 mg/ml ; 0.305 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.46

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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