3-(1H-Imidazol-1-yl)propanoic acid hydrochloride

Introduction

CAS No. :	96144-21-7	MDL No. :	MFCD05884968
Formula :	C6H9ClN2O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	LJTSCPQVRYTDRH-UHFFFAOYSA-N
M.W :	176.60	Pubchem ID :	44826592
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.33
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	41.84
TPSA :	55.12 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.2 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.25
Log Po/w (WLOGP) :	1.16
Log Po/w (MLOGP) :	-0.34
Log Po/w (SILICOS-IT) :	-0.12
Consensus Log Po/w :	0.19

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-1.23
Solubility :	10.4 mg/ml ; 0.0588 mol/l
Class :	Very soluble
Log S (Ali) :	-0.97
Solubility :	19.0 mg/ml ; 0.108 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.57
Solubility :	48.0 mg/ml ; 0.272 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.49

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P330-P363-P501	UN#:
Hazard Statements:	H302-H312-H332	Packing Group:
GHS Pictogram:

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