3-Aminobenzo[e][1,2,4]triazine 1,4-dioxide

Introduction

CAS No. :	27314-97-2	MDL No. :	MFCD00132954
Formula :	C7H6N4O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ORYDPOVDJJZGHQ-UHFFFAOYSA-N
M.W :	178.15	Pubchem ID :	135413511
Synonyms :	Tirazone;Win59075;NSC130181.;3-Amino-1,2,4-benzotriazine 1,4-Dioxide;SML 0552;SR4233;SR259075	Chemical Name :	3-Aminobenzo[e][1,2,4]triazine 1,4-dioxide

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	48.47
TPSA :	89.83 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) :	-7.6 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-0.35
Log Po/w (XLOGP3) :	-0.3
Log Po/w (WLOGP) :	-0.91
Log Po/w (MLOGP) :	0.4
Log Po/w (SILICOS-IT) :	-1.88
Consensus Log Po/w :	-0.61

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.32
Solubility :	8.43 mg/ml ; 0.0473 mol/l
Class :	Very soluble
Log S (Ali) :	-1.13
Solubility :	13.3 mg/ml ; 0.0748 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	0.2
Solubility :	281.0 mg/ml ; 1.58 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.74

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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