7-Nitroquinazolin-4(3H)-one

Introduction

CAS No. :	20872-93-9	MDL No. :	MFCD00089998
Formula :	C8H5N3O3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	LPCJURLBTXOJHS-UHFFFAOYSA-N
M.W :	191.14	Pubchem ID :	86222800
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	51.19
TPSA :	91.57 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) :	-7.04 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.82
Log Po/w (XLOGP3) :	0.6
Log Po/w (WLOGP) :	0.83
Log Po/w (MLOGP) :	0.11
Log Po/w (SILICOS-IT) :	-0.12
Consensus Log Po/w :	0.45

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.87
Solubility :	2.6 mg/ml ; 0.0136 mol/l
Class :	Very soluble
Log S (Ali) :	-2.1
Solubility :	1.53 mg/ml ; 0.008 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.62
Solubility :	0.46 mg/ml ; 0.0024 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.96

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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