5-Amino-6-methyl-2,1,3-benzothiadiazole

Introduction

CAS No. :	1230950-52-3	MDL No. :	MFCD20706930
Formula :	C7H7N3S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	HVYGXYVHTCFYPM-UHFFFAOYSA-N
M.W :	165.22	Pubchem ID :	19691923
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.14
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	46.79
TPSA :	80.04 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.26 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.62
Log Po/w (XLOGP3) :	1.48
Log Po/w (WLOGP) :	1.59
Log Po/w (MLOGP) :	0.37
Log Po/w (SILICOS-IT) :	2.38
Consensus Log Po/w :	1.49

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.4
Solubility :	0.654 mg/ml ; 0.00396 mol/l
Class :	Soluble
Log S (Ali) :	-2.77
Solubility :	0.282 mg/ml ; 0.00171 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.62
Solubility :	0.399 mg/ml ; 0.00242 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.65

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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