Benzo[d][1,2,3]thiadiazol-6-amine

Introduction

CAS No. :	41972-62-7	MDL No. :	MFCD20691248
Formula :	C6H5N3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FHADHGAXUKFKHY-UHFFFAOYSA-N
M.W :	151.19	Pubchem ID :	22715331
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	41.82
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) :	-6.38 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.43
Log Po/w (XLOGP3) :	1.18
Log Po/w (WLOGP) :	1.28
Log Po/w (MLOGP) :	0.42
Log Po/w (SILICOS-IT) :	2.0
Consensus Log Po/w :	1.26

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.19
Solubility :	0.983 mg/ml ; 0.0065 mol/l
Class :	Soluble
Log S (Ali) :	-2.46
Solubility :	0.528 mg/ml ; 0.0035 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.22
Solubility :	0.911 mg/ml ; 0.00603 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.14

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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