tert-Butyl 2-(ethylamino)acetate

Introduction

CAS No. :	172317-17-8	MDL No. :	MFCD12148668
Formula :	C8H17NO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	WRMGKVKXBGFCTJ-UHFFFAOYSA-N
M.W :	159.23	Pubchem ID :	15481671
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.88
Num. rotatable bonds :	5
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	44.69
TPSA :	38.33 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.51 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.38
Log Po/w (XLOGP3) :	1.07
Log Po/w (WLOGP) :	0.94
Log Po/w (MLOGP) :	1.08
Log Po/w (SILICOS-IT) :	0.9
Consensus Log Po/w :	1.27

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.17
Solubility :	10.7 mg/ml ; 0.0674 mol/l
Class :	Very soluble
Log S (Ali) :	-1.47
Solubility :	5.44 mg/ml ; 0.0342 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.02
Solubility :	1.53 mg/ml ; 0.00964 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.48

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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