tert-Butyl 3-aminopropanoate

Introduction

CAS No. :	15231-41-1	MDL No. :	MFCD06212562
Formula :	C7H15NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZJXHVYSDMUKUCA-UHFFFAOYSA-N
M.W :	145.20	Pubchem ID :	4192171
Synonyms :	Boc-C2-NH2	Chemical Name :	tert-Butyl 3-aminopropanoate

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.86
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	39.79
TPSA :	52.32 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) :	-7.12 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.0
Log Po/w (XLOGP3) :	0.09
Log Po/w (WLOGP) :	0.68
Log Po/w (MLOGP) :	0.75
Log Po/w (SILICOS-IT) :	0.42
Consensus Log Po/w :	0.79

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.53
Solubility :	42.6 mg/ml ; 0.293 mol/l
Class :	Very soluble
Log S (Ali) :	-0.74
Solubility :	26.2 mg/ml ; 0.181 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.21
Solubility :	9.01 mg/ml ; 0.0621 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.32

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P305+P351+P338	UN#:	N/A
Hazard Statements:	H227-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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