Thiazole-4-carboxylic acid

Introduction

CAS No. :	3973-08-8	MDL No. :	MFCD00623589
Formula :	C4H3NO2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HMVYYTRDXNKRBQ-UHFFFAOYSA-N
M.W :	129.14	Pubchem ID :	304271
Synonyms :		Chemical Name :	Thiazole-4-carboxylic acid

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	29.07
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) :	-6.51 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.75
Log Po/w (XLOGP3) :	0.81
Log Po/w (WLOGP) :	0.84
Log Po/w (MLOGP) :	-0.77
Log Po/w (SILICOS-IT) :	1.55
Consensus Log Po/w :	0.64

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-1.55
Solubility :	3.66 mg/ml ; 0.0283 mol/l
Class :	Very soluble
Log S (Ali) :	-2.04
Solubility :	1.18 mg/ml ; 0.00915 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-0.63
Solubility :	30.3 mg/ml ; 0.235 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.1

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P264-P272-P280-P302+P352-P305+P351+P338-P321-P333+P313-P337+P313-P363-P501	UN#:	N/A
Hazard Statements:	H317-H320	Packing Group:	N/A
GHS Pictogram:

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