(S)-2-(3-Aminopropanamido)-3-(1-methyl-1H-imidazol-5-yl)propanoic acid

Introduction

CAS No. :	584-85-0	MDL No. :	MFCD11040910
Formula :	C10H16N4O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MYYIAHXIVFADCU-QMMMGPOBSA-N
M.W :	240.26	Pubchem ID :	112072
Synonyms :	β-alanyl-N-methylhistidine	Chemical Name :	(S)-2-(3-Aminopropanamido)-3-(1-methyl-1H-imidazol-5-yl)propanoic acid

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.5
Num. rotatable bonds :	7
Num. H-bond acceptors :	5.0
Num. H-bond donors :	3.0
Molar Refractivity :	59.97
TPSA :	110.24 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) :	-10.63 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.8
Log Po/w (XLOGP3) :	-4.03
Log Po/w (WLOGP) :	-1.12
Log Po/w (MLOGP) :	-1.51
Log Po/w (SILICOS-IT) :	-0.75
Consensus Log Po/w :	-1.32

Druglikeness

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

Water Solubility

Log S (ESOL) :	1.45
Solubility :	6830.0 mg/ml ; 28.4 mol/l
Class :	Highly soluble
Log S (Ali) :	2.32
Solubility :	49700.0 mg/ml ; 207.0 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-1.08
Solubility :	19.9 mg/ml ; 0.0828 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.8

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