2-Amino-3-(thiazol-5-yl)propanoic acid hydrochloride

Introduction

CAS No. :	2089292-64-6	MDL No. :	MFCD30730076
Formula :	C6H9ClN2O2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WPTRJRFKLLPZND-UHFFFAOYSA-N
M.W :	208.67	Pubchem ID :	127264688
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.33
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	48.14
TPSA :	104.45 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) :	-8.67 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	-1.54
Log Po/w (WLOGP) :	0.9
Log Po/w (MLOGP) :	-2.96
Log Po/w (SILICOS-IT) :	1.05
Consensus Log Po/w :	-0.51

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.27
Solubility :	111.0 mg/ml ; 0.532 mol/l
Class :	Very soluble
Log S (Ali) :	-0.15
Solubility :	149.0 mg/ml ; 0.714 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.76
Solubility :	36.5 mg/ml ; 0.175 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.88

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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