(2S,3R)-2-((S)-2-Amino-3-methylbutanamido)-3-hydroxybutanoic acid

Introduction

CAS No. :	72636-02-3	MDL No. :	MFCD00056750
Formula :	C9H18N2O4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	GVRKWABULJAONN-VQVTYTSYSA-N
M.W :	218.25	Pubchem ID :	9815826
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.78
Num. rotatable bonds :	6
Num. H-bond acceptors :	5.0
Num. H-bond donors :	4.0
Molar Refractivity :	54.02
TPSA :	112.65 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) :	-10.23 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.89
Log Po/w (XLOGP3) :	-3.66
Log Po/w (WLOGP) :	-1.08
Log Po/w (MLOGP) :	-0.8
Log Po/w (SILICOS-IT) :	-0.87
Consensus Log Po/w :	-1.1

Druglikeness

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

Water Solubility

Log S (ESOL) :	1.51
Solubility :	7040.0 mg/ml ; 32.3 mol/l
Class :	Highly soluble
Log S (Ali) :	1.88
Solubility :	16600.0 mg/ml ; 76.1 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	0.32
Solubility :	452.0 mg/ml ; 2.07 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.71

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

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