6,7-Dihydroxyquinazolin-4(3H)-one

Introduction

CAS No. :	16064-15-6	MDL No. :	MFCD14583012
Formula :	C8H6N2O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NDHAHRQOSZIMIN-UHFFFAOYSA-N
M.W :	178.14	Pubchem ID :	135742258
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	4.0
Num. H-bond donors :	3.0
Molar Refractivity :	46.41
TPSA :	86.21 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) :	-7.34 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.6
Log Po/w (XLOGP3) :	0.06
Log Po/w (WLOGP) :	0.33
Log Po/w (MLOGP) :	-0.02
Log Po/w (SILICOS-IT) :	1.09
Consensus Log Po/w :	0.41

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.55
Solubility :	5.0 mg/ml ; 0.0281 mol/l
Class :	Very soluble
Log S (Ali) :	-1.42
Solubility :	6.71 mg/ml ; 0.0377 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.08
Solubility :	1.47 mg/ml ; 0.00826 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.61

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

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