(S)-2-(3-Acetamidopropanamido)-3-(1H-imidazol-4-yl)propanoic acid

Introduction

CAS No. :	56353-15-2	MDL No. :	MFCD04039376
Formula :	C11H16N4O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BKAYIFDRRZZKNF-VIFPVBQESA-N
M.W :	268.27	Pubchem ID :	9903482
Synonyms :		Chemical Name :	(S)-2-(3-Acetamidopropanamido)-3-(1H-imidazol-4-yl)propanoic acid

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.45
Num. rotatable bonds :	9
Num. H-bond acceptors :	5.0
Num. H-bond donors :	4.0
Molar Refractivity :	64.98
TPSA :	124.18 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-9.21 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.51
Log Po/w (XLOGP3) :	-1.8
Log Po/w (WLOGP) :	-0.95
Log Po/w (MLOGP) :	-1.69
Log Po/w (SILICOS-IT) :	0.19
Consensus Log Po/w :	-0.75

Druglikeness

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

Water Solubility

Log S (ESOL) :	0.03
Solubility :	287.0 mg/ml ; 1.07 mol/l
Class :	Highly soluble
Log S (Ali) :	-0.29
Solubility :	137.0 mg/ml ; 0.512 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.26
Solubility :	1.47 mg/ml ; 0.00547 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.83

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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