(S)-4-Amino-5-(tert-butoxy)-5-oxopentanoic acid

Introduction

CAS No. :	45120-30-7	MDL No. :	MFCD00038562
Formula :	C9H17NO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QVAQMUAKTNUNLN-LURJTMIESA-N
M.W :	203.24	Pubchem ID :	117505
Synonyms :		Chemical Name :	(S)-4-Amino-5-(tert-butoxy)-5-oxopentanoic acid

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.78
Num. rotatable bonds :	6
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	51.18
TPSA :	89.62 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) :	-9.1 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.51
Log Po/w (XLOGP3) :	-2.2
Log Po/w (WLOGP) :	0.52
Log Po/w (MLOGP) :	0.42
Log Po/w (SILICOS-IT) :	0.17
Consensus Log Po/w :	0.09

Druglikeness

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

Water Solubility

Log S (ESOL) :	0.68
Solubility :	977.0 mg/ml ; 4.81 mol/l
Class :	Highly soluble
Log S (Ali) :	0.85
Solubility :	1440.0 mg/ml ; 7.07 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.66
Solubility :	44.7 mg/ml ; 0.22 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.42

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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