4100-13-4 1,2,3-Thiadiazole-4-carboxylic acid

Introduction

CAS No. :	4100-13-4	MDL No. :	MFCD00052099
Formula :	C3H2N2O2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HJZYBDPHAHGHAZ-UHFFFAOYSA-N
M.W :	130.13	Pubchem ID :	351418
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	26.87
TPSA :	91.32 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) :	-6.88 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.58
Log Po/w (XLOGP3) :	0.3
Log Po/w (WLOGP) :	0.24
Log Po/w (MLOGP) :	-1.26
Log Po/w (SILICOS-IT) :	1.31
Consensus Log Po/w :	0.23

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.23
Solubility :	7.62 mg/ml ; 0.0586 mol/l
Class :	Very soluble
Log S (Ali) :	-1.78
Solubility :	2.16 mg/ml ; 0.0166 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.26
Solubility :	71.8 mg/ml ; 0.552 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.5

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P301+P312-P302+P352-P304+P340-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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