66659-20-9 2-(2-Aminothiazol-4-yl)acetic acid hydrochloride

Introduction

CAS No. :	66659-20-9	MDL No. :	MFCD06658943
Formula :	C5H7ClN2O2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZEWJJZKVQOMYKJ-UHFFFAOYSA-N
M.W :	194.64	Pubchem ID :	13017673
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.2
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	45.03
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) :	-6.85 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.9
Log Po/w (WLOGP) :	1.16
Log Po/w (MLOGP) :	-0.43
Log Po/w (SILICOS-IT) :	1.08
Consensus Log Po/w :	0.54

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.82
Solubility :	2.96 mg/ml ; 0.0152 mol/l
Class :	Very soluble
Log S (Ali) :	-2.68
Solubility :	0.408 mg/ml ; 0.0021 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-0.7
Solubility :	38.7 mg/ml ; 0.199 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.17

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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