Quinazolin-4(3H)-one

Introduction

CAS No. :	491-36-1	MDL No. :	MFCD00511302
Formula :	C8H6N2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QMNUDYFKZYBWQX-UHFFFAOYSA-N
M.W :	146.15	Pubchem ID :	135408753
Synonyms :	4(3H)-Quinazolinone;4-HQN;4-Quinazolinol;Quinazolin-4-ol	Chemical Name :	Quinazolin-4(3H)-one

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	41.56
TPSA :	46.01 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.52 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.53
Log Po/w (XLOGP3) :	0.94
Log Po/w (WLOGP) :	1.34
Log Po/w (MLOGP) :	1.07
Log Po/w (SILICOS-IT) :	1.5
Consensus Log Po/w :	1.27

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.01
Solubility :	1.42 mg/ml ; 0.00975 mol/l
Class :	Soluble
Log S (Ali) :	-1.49
Solubility :	4.7 mg/ml ; 0.0321 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.73
Solubility :	0.272 mg/ml ; 0.00186 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.27

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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