179688-52-9|6-Hydroxy-7-methoxyquinazolin-4(1H)-one

Introduction

CAS No. :	179688-52-9	MDL No. :	MFCD07787563
Formula :	C9H8N2O3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	OKZIRNNFVQCDSA-UHFFFAOYSA-N
M.W :	192.17	Pubchem ID :	135446413
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.11
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	50.88
TPSA :	75.21 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) :	-7.25 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.94
Log Po/w (XLOGP3) :	0.32
Log Po/w (WLOGP) :	0.64
Log Po/w (MLOGP) :	0.3
Log Po/w (SILICOS-IT) :	1.55
Consensus Log Po/w :	0.75

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.7
Solubility :	3.87 mg/ml ; 0.0202 mol/l
Class :	Very soluble
Log S (Ali) :	-1.46
Solubility :	6.62 mg/ml ; 0.0345 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.79
Solubility :	0.311 mg/ml ; 0.00162 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.68

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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