(R)-3-Hydroxy-2-(methylamino)propanoic acid

Introduction

CAS No. :	915405-01-5	MDL No. :	MFCD19220663
Formula :	C4H9NO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PSFABYLDRXJYID-GSVOUGTGSA-N
M.W :	119.12	Pubchem ID :	5288119
Synonyms :		Chemical Name :	(R)-3-Hydroxy-2-(methylamino)propanoic acid

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.75
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	3.0
Molar Refractivity :	27.08
TPSA :	69.56 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) :	-9.07 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.68
Log Po/w (XLOGP3) :	-2.88
Log Po/w (WLOGP) :	-1.35
Log Po/w (MLOGP) :	-3.46
Log Po/w (SILICOS-IT) :	-1.12
Consensus Log Po/w :	-1.63

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	3.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	1.43
Solubility :	3230.0 mg/ml ; 27.2 mol/l
Class :	Highly soluble
Log S (Ali) :	1.98
Solubility :	11300.0 mg/ml ; 94.8 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	0.48
Solubility :	359.0 mg/ml ; 3.01 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.6

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P330-P363-P501	UN#:	N/A
Hazard Statements:	H302-H312-H332	Packing Group:	N/A
GHS Pictogram:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine