2,4-Dimethylthiazole-5-carboxylic acid

Introduction

CAS No. :	53137-27-2	MDL No. :	MFCD00052943
Formula :	C6H7NO2S	Boiling Point :	-
Linear Structure Formula :	(CH3)2C3NSCOOH	InChI Key :	MQGBARXPCXAFRZ-UHFFFAOYSA-N
M.W :	157.19	Pubchem ID :	736488
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.33
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	39.01
TPSA :	78.43 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) :	-6.12 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.31
Log Po/w (XLOGP3) :	1.61
Log Po/w (WLOGP) :	1.46
Log Po/w (MLOGP) :	0.02
Log Po/w (SILICOS-IT) :	2.31
Consensus Log Po/w :	1.34

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.13
Solubility :	1.16 mg/ml ; 0.00736 mol/l
Class :	Soluble
Log S (Ali) :	-2.87
Solubility :	0.213 mg/ml ; 0.00135 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.43
Solubility :	5.85 mg/ml ; 0.0372 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.34

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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