3-(2-((tert-Butoxycarbonyl)amino)ethoxy)propanoic acid

Introduction

CAS No. :	1260092-44-1	MDL No. :	MFCD22574796
Formula :	C10H19NO5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YGNSGMAPLOVGIU-UHFFFAOYSA-N
M.W :	233.26	Pubchem ID :	23591750
Synonyms :	Boc-NH-PEG1-CH2CH2COOH	Chemical Name :	3-(2-((tert-Butoxycarbonyl)amino)ethoxy)propanoic acid

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.8
Num. rotatable bonds :	9
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	57.55
TPSA :	84.86 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) :	-7.52 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.14
Log Po/w (XLOGP3) :	0.28
Log Po/w (WLOGP) :	1.0
Log Po/w (MLOGP) :	0.32
Log Po/w (SILICOS-IT) :	0.43
Consensus Log Po/w :	0.84

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.87
Solubility :	31.6 mg/ml ; 0.135 mol/l
Class :	Very soluble
Log S (Ali) :	-1.62
Solubility :	5.55 mg/ml ; 0.0238 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.57
Solubility :	6.25 mg/ml ; 0.0268 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.71

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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