35982-55-9 6-Chloro-2-(trifluoromethyl)quinazolin-4(3H)-one

Introduction

CAS No. :	35982-55-9	MDL No. :	MFCD19703865
Formula :	C9H4ClF3N2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LDMYDHZFIHOKCI-UHFFFAOYSA-N
M.W :	248.59	Pubchem ID :	135737339
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
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 :	52.38
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) :	-5.74 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.55
Log Po/w (XLOGP3) :	2.92
Log Po/w (WLOGP) :	3.75
Log Po/w (MLOGP) :	2.72
Log Po/w (SILICOS-IT) :	3.68
Consensus Log Po/w :	2.92

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.62
Solubility :	0.06 mg/ml ; 0.000241 mol/l
Class :	Soluble
Log S (Ali) :	-3.54
Solubility :	0.0714 mg/ml ; 0.000287 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.74
Solubility :	0.00449 mg/ml ; 0.0000181 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.69

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P270-P301+P312-P330	UN#:	N/A
Hazard Statements:	H302-H315-H320-H335	Packing Group:	N/A
GHS Pictogram:

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