(S)-2-((2S,3R)-2-Amino-3-hydroxybutanamido)-3-hydroxypropanoic acid

Introduction

CAS No. :	61043-86-5	MDL No. :	MFCD00057848
Formula :	C7H14N2O5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GXDLGHLJTHMDII-WISUUJSJSA-N
M.W :	206.20	Pubchem ID :	7016065
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.71
Num. rotatable bonds :	6
Num. H-bond acceptors :	6.0
Num. H-bond donors :	5.0
Molar Refractivity :	45.57
TPSA :	132.88 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-11.05 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.36
Log Po/w (XLOGP3) :	-4.92
Log Po/w (WLOGP) :	-2.74
Log Po/w (MLOGP) :	-2.25
Log Po/w (SILICOS-IT) :	-1.99
Consensus Log Po/w :	-2.31

Druglikeness

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

Water Solubility

Log S (ESOL) :	2.38
Solubility :	49100.0 mg/ml ; 238.0 mol/l
Class :	Highly soluble
Log S (Ali) :	2.76
Solubility :	120000.0 mg/ml ; 581.0 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	1.31
Solubility :	4210.0 mg/ml ; 20.4 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.62

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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