(S)-5-Acetamido-2-amino-5-oxopentanoic acid

Introduction

CAS No. :	35305-74-9	MDL No. :	MFCD00038159
Formula :	C7H12N2O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	188.18	Pubchem ID :	-
Synonyms :		Chemical Name :	(S)-5-Acetamido-2-amino-5-oxopentanoic acid

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.57
Num. rotatable bonds :	6
Num. H-bond acceptors :	5.0
Num. H-bond donors :	3.0
Molar Refractivity :	43.44
TPSA :	109.49 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) :	-10.4 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.42
Log Po/w (XLOGP3) :	-4.16
Log Po/w (WLOGP) :	-1.16
Log Po/w (MLOGP) :	-3.35
Log Po/w (SILICOS-IT) :	-0.98
Consensus Log Po/w :	-1.85

Druglikeness

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

Water Solubility

Log S (ESOL) :	2.01
Solubility :	19300.0 mg/ml ; 102.0 mol/l
Class :	Highly soluble
Log S (Ali) :	2.47
Solubility :	55100.0 mg/ml ; 293.0 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.09
Solubility :	152.0 mg/ml ; 0.809 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.84

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

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