115066-14-3 7-Nitro-2,3-dioxo-1,2,3,4-tetrahydroquinoxaline-6-carbonitrile

Introduction

CAS No. :	115066-14-3	MDL No. :	MFCD00069232
Formula :	C9H4N4O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	232.16	Pubchem ID :	-
Synonyms :		Chemical Name :	7-Nitro-2,3-dioxo-1,2,3,4-tetrahydroquinoxaline-6-carbonitrile

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	58.73
TPSA :	135.33 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) :	-7.72 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-0.15
Log Po/w (XLOGP3) :	-0.01
Log Po/w (WLOGP) :	0.0
Log Po/w (MLOGP) :	-0.1
Log Po/w (SILICOS-IT) :	0.01
Consensus Log Po/w :	-0.05

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.64
Solubility :	5.29 mg/ml ; 0.0228 mol/l
Class :	Very soluble
Log S (Ali) :	-2.38
Solubility :	0.962 mg/ml ; 0.00414 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.62
Solubility :	0.561 mg/ml ; 0.00242 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.35

Signal Word:	Danger	Class:	9
Precautionary Statements:	P201-P264-P280-P301+P330+P331-P312	UN#:	3077
Hazard Statements:	H302-H361-H372-H410	Packing Group:	Ⅲ
GHS Pictogram:

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