2-Amino-4,5-dihydrothiazole-4-carboxylic acid

Introduction

CAS No. :	2150-55-2	MDL No. :	MFCD00010067
Formula :	C4H6N2O2S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	VHPXSBIFWDAFMB-UHFFFAOYSA-N
M.W :	146.17	Pubchem ID :	16526
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.5
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	38.31
TPSA :	100.98 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) :	-7.5 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.32
Log Po/w (XLOGP3) :	-0.44
Log Po/w (WLOGP) :	-0.88
Log Po/w (MLOGP) :	-0.93
Log Po/w (SILICOS-IT) :	0.29
Consensus Log Po/w :	-0.33

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.4
Solubility :	57.8 mg/ml ; 0.395 mol/l
Class :	Very soluble
Log S (Ali) :	-1.22
Solubility :	8.91 mg/ml ; 0.0609 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	0.38
Solubility :	353.0 mg/ml ; 2.42 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.47

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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