(S)-2-Amino-3-(1H-imidazol-5-yl)propanamide dihydrochloride

Introduction

CAS No. :	71666-95-0	MDL No. :	MFCD00058559
Formula :	C6H12Cl2N4O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CRBYFJCXMZNLTO-XRIGFGBMSA-N
M.W :	227.09	Pubchem ID :	56777274
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.33
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	3.0
Molar Refractivity :	52.71
TPSA :	97.79 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) :	-7.69 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.0
Log Po/w (WLOGP) :	0.37
Log Po/w (MLOGP) :	-1.24
Log Po/w (SILICOS-IT) :	-0.3
Consensus Log Po/w :	-0.24

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.33
Solubility :	10.5 mg/ml ; 0.0463 mol/l
Class :	Very soluble
Log S (Ali) :	-1.6
Solubility :	5.64 mg/ml ; 0.0248 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.9
Solubility :	28.3 mg/ml ; 0.125 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.52

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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