tert-Butyl (2-(2-aminoethoxy)ethyl)carbamate

Introduction

CAS No. :	127828-22-2	MDL No. :	MFCD12031501
Formula :	C9H20N2O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VULKFBHOEKTQSF-UHFFFAOYSA-N
M.W :	204.27	Pubchem ID :	12106198
Synonyms :		Chemical Name :	tert-Butyl (2-(2-aminoethoxy)ethyl)carbamate

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.89
Num. rotatable bonds :	8
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	53.68
TPSA :	73.58 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) :	-7.66 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.44
Log Po/w (XLOGP3) :	-0.16
Log Po/w (WLOGP) :	0.49
Log Po/w (MLOGP) :	0.12
Log Po/w (SILICOS-IT) :	0.17
Consensus Log Po/w :	0.61

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.48
Solubility :	68.0 mg/ml ; 0.333 mol/l
Class :	Very soluble
Log S (Ali) :	-0.93
Solubility :	24.0 mg/ml ; 0.117 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.84
Solubility :	2.97 mg/ml ; 0.0145 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.59

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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