H-Ala-Ala-OH

Introduction

CAS No. :	1948-31-8	MDL No. :	MFCD00008075
Formula :	C6H12N2O3	Boiling Point :	-
Linear Structure Formula :	NH2CH(CH3)CONHCH(CH3)CO2H	InChI Key :	DEFJQIDDEAULHB-IMJSIDKUSA-N
M.W :	160.17	Pubchem ID :	5484352
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.67
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	3.0
Molar Refractivity :	38.44
TPSA :	92.42 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) :	-9.58 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.53
Log Po/w (XLOGP3) :	-3.25
Log Po/w (WLOGP) :	-1.08
Log Po/w (MLOGP) :	-0.99
Log Po/w (SILICOS-IT) :	-1.17
Consensus Log Po/w :	-1.19

Druglikeness

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

Water Solubility

Log S (ESOL) :	1.48
Solubility :	4820.0 mg/ml ; 30.1 mol/l
Class :	Highly soluble
Log S (Ali) :	1.88
Solubility :	12200.0 mg/ml ; 75.9 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	0.24
Solubility :	281.0 mg/ml ; 1.75 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.03

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P233-P260-P261-P264-P271-P280-P302+P352-P304-P304+P340-P305+P351+P338-P312-P321-P332+P313-P337+P313-P340-P362-P403-P403+P233-P405-P501	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