2,5-Dichlorothiazole-4-carboxylic acid

Introduction

CAS No. :	127426-30-6	MDL No. :	MFCD16615251
Formula :	C4HCl2NO2S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	YECAGDHSLDVMAG-UHFFFAOYSA-N
M.W :	198.03	Pubchem ID :	14555326
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
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 :	39.09
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) :	-5.56 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.32
Log Po/w (XLOGP3) :	2.74
Log Po/w (WLOGP) :	2.15
Log Po/w (MLOGP) :	0.55
Log Po/w (SILICOS-IT) :	2.92
Consensus Log Po/w :	1.94

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.1
Solubility :	0.158 mg/ml ; 0.000798 mol/l
Class :	Soluble
Log S (Ali) :	-4.04
Solubility :	0.018 mg/ml ; 0.0000909 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-1.91
Solubility :	2.46 mg/ml ; 0.0124 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.58

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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