2,1,3-Benzothiadiazole

Introduction

CAS No. :	273-13-2	MDL No. :	MFCD00005809
Formula :	C6H4N2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PDQRQJVPEFGVRK-UHFFFAOYSA-N
M.W :	136.17	Pubchem ID :	67502
Synonyms :	Piazthiole

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	37.42
TPSA :	54.02 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.7 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.71
Log Po/w (XLOGP3) :	2.01
Log Po/w (WLOGP) :	1.69
Log Po/w (MLOGP) :	0.63
Log Po/w (SILICOS-IT) :	2.79
Consensus Log Po/w :	1.77

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.69
Solubility :	0.278 mg/ml ; 0.00204 mol/l
Class :	Soluble
Log S (Ali) :	-2.77
Solubility :	0.231 mg/ml ; 0.00169 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.57
Solubility :	0.37 mg/ml ; 0.00272 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.51

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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