6-Nitroquinazoline-2,4-diol

Introduction

CAS No. :	32618-85-2	MDL No. :	MFCD07437915
Formula :	C8H5N3O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	TWJZVXRMXVNSIE-UHFFFAOYSA-N
M.W :	207.14	Pubchem ID :	816982
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	52.41
TPSA :	112.06 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) :	-6.62 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.84
Log Po/w (XLOGP3) :	1.33
Log Po/w (WLOGP) :	0.95
Log Po/w (MLOGP) :	-0.48
Log Po/w (SILICOS-IT) :	-1.22
Consensus Log Po/w :	0.28

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.39
Solubility :	0.845 mg/ml ; 0.00408 mol/l
Class :	Soluble
Log S (Ali) :	-3.28
Solubility :	0.108 mg/ml ; 0.000519 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.57
Solubility :	5.63 mg/ml ; 0.0272 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.82

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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