H-Ala-OH

Introduction

CAS No. :	56-41-7	MDL No. :	MFCD00064410
Formula :	C3H7NO2	Boiling Point :	-
Linear Structure Formula :	CH3(NH2)CHCOOH	InChI Key :	QNAYBMKLOCPYGJ-REOHCLBHSA-N
M.W :	89.09	Pubchem ID :	5950
Synonyms :	Alanine;2-Aminopropanoic Acid;NSC 206315;(2S)-2-Azaniumylpropanoate;(S)-Alanine;L-(+)-Alanine;α-Alanine

Physicochemical Properties

Num. heavy atoms :	6
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.67
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	21.01
TPSA :	63.32 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) :	-8.95 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.34
Log Po/w (XLOGP3) :	-2.96
Log Po/w (WLOGP) :	-0.58
Log Po/w (MLOGP) :	-3.06
Log Po/w (SILICOS-IT) :	-1.04
Consensus Log Po/w :	-1.46

Druglikeness

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

Water Solubility

Log S (ESOL) :	1.54
Solubility :	3080.0 mg/ml ; 34.5 mol/l
Class :	Highly soluble
Log S (Ali) :	2.19
Solubility :	13800.0 mg/ml ; 155.0 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	0.77
Solubility :	523.0 mg/ml ; 5.87 mol/l
Class :	Soluble

Medicinal Chemistry

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

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