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

Introduction

CAS No. :	4998-57-6	MDL No. :	MFCD00005208
Formula :	C6H9N3O2	Boiling Point :	-
Linear Structure Formula :	HOOCCH(NH2)CH2CCHNCHNH	InChI Key :	HNDVDQJCIGZPNO-UHFFFAOYSA-N
M.W :	155.15	Pubchem ID :	773
Synonyms :		Chemical Name :	2-Amino-3-(1H-imidazol-4-yl)propanoic acid

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.33
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	3.0
Molar Refractivity :	37.65
TPSA :	92.0 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) :	-9.77 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-0.13
Log Po/w (XLOGP3) :	-3.56
Log Po/w (WLOGP) :	-0.64
Log Po/w (MLOGP) :	-3.74
Log Po/w (SILICOS-IT) :	-0.06
Consensus Log Po/w :	-1.63

Druglikeness

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

Water Solubility

Log S (ESOL) :	1.3
Solubility :	3110.0 mg/ml ; 20.1 mol/l
Class :	Highly soluble
Log S (Ali) :	2.21
Solubility :	25200.0 mg/ml ; 163.0 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.69
Solubility :	31.8 mg/ml ; 0.205 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.29

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:

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