tert-Butyl 2-aminoacetate

Introduction

CAS No. :	6456-74-2	MDL No. :	MFCD00038194
Formula :	C6H13NO2	Boiling Point :	-
Linear Structure Formula :	H2NCH2CO2C(CH3)3	InChI Key :	SJMDMGHPMLKLHQ-UHFFFAOYSA-N
M.W :	131.17	Pubchem ID :	151417
Synonyms :	tert-Butyl 2-aminoacetate	Chemical Name :	tert-Butyl 2-aminoacetate

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.83
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	34.99
TPSA :	52.32 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) :	-6.97 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.68
Log Po/w (XLOGP3) :	0.19
Log Po/w (WLOGP) :	0.29
Log Po/w (MLOGP) :	0.39
Log Po/w (SILICOS-IT) :	0.01
Consensus Log Po/w :	0.51

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.57
Solubility :	34.9 mg/ml ; 0.266 mol/l
Class :	Very soluble
Log S (Ali) :	-0.85
Solubility :	18.7 mg/ml ; 0.142 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.79
Solubility :	21.3 mg/ml ; 0.163 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.03

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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