2-(4-Methyl-2-thioxo-2,3-dihydrothiazol-5-yl)acetic acid

Introduction

CAS No. :	34272-64-5	MDL No. :	MFCD01750430
Formula :	C6H7NO2S2	Boiling Point :	-
Linear Structure Formula :	HS2C3N(CH3)(CH2COOH)	InChI Key :	KYBOCQHDFLVQIB-UHFFFAOYSA-N
M.W :	189.26	Pubchem ID :	3035180
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.33
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	46.01
TPSA :	113.42 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) :	-6.95 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.14
Log Po/w (XLOGP3) :	0.71
Log Po/w (WLOGP) :	1.74
Log Po/w (MLOGP) :	-0.34
Log Po/w (SILICOS-IT) :	3.81
Consensus Log Po/w :	1.41

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.67
Solubility :	4.09 mg/ml ; 0.0216 mol/l
Class :	Very soluble
Log S (Ali) :	-2.67
Solubility :	0.405 mg/ml ; 0.00214 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.57
Solubility :	5.06 mg/ml ; 0.0267 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.64

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

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