6-(Trifluoromethyl)quinazolin-4(1H)-one

Introduction

CAS No. :	16544-67-5	MDL No. :	MFCD05664875
Formula :	C9H5F3N2O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	PTVVXBQQOLLVJP-UHFFFAOYSA-N
M.W :	214.14	Pubchem ID :	135745155
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.11
Num. rotatable bonds :	1
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	47.37
TPSA :	45.75 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.43 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.14
Log Po/w (XLOGP3) :	1.65
Log Po/w (WLOGP) :	3.09
Log Po/w (MLOGP) :	2.16
Log Po/w (SILICOS-IT) :	3.03
Consensus Log Po/w :	2.22

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.63
Solubility :	0.497 mg/ml ; 0.00232 mol/l
Class :	Soluble
Log S (Ali) :	-2.22
Solubility :	1.28 mg/ml ; 0.00597 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.13
Solubility :	0.0159 mg/ml ; 0.0000743 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.53

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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