(R)-4-Amino-5-methoxy-5-oxopentanoic acid hydrochloride

Introduction

CAS No. :	187458-77-1	MDL No. :	MFCD28041186
Formula :	C6H12ClNO4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	QXMRXPZMEBBMNW-PGMHMLKASA-N
M.W :	197.62	Pubchem ID :	75201264
Synonyms :		Chemical Name :	(R)-4-Amino-5-methoxy-5-oxopentanoic acid hydrochloride

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.67
Num. rotatable bonds :	5
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	43.69
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) :	-9.32 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	-2.56
Log Po/w (WLOGP) :	0.15
Log Po/w (MLOGP) :	-0.23
Log Po/w (SILICOS-IT) :	-0.68
Consensus Log Po/w :	-0.66

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	0.88
Solubility :	1490.0 mg/ml ; 7.54 mol/l
Class :	Highly soluble
Log S (Ali) :	1.22
Solubility :	3300.0 mg/ml ; 16.7 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	0.18
Solubility :	300.0 mg/ml ; 1.52 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.08

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

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