151668-40-5 2-(Trifluoromethyl)-4H-chromen-4-one

Introduction

CAS No. :	151668-40-5	MDL No. :	MFCD00761957
Formula :	C10H5F3O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	ABPAKMJTQTVEDR-UHFFFAOYSA-N
M.W :	214.14	Pubchem ID :	715690
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.1
Num. rotatable bonds :	1
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	47.49
TPSA :	30.21 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) :	-5.63 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.04
Log Po/w (XLOGP3) :	2.79
Log Po/w (WLOGP) :	3.96
Log Po/w (MLOGP) :	1.84
Log Po/w (SILICOS-IT) :	3.41
Consensus Log Po/w :	2.81

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.35
Solubility :	0.0951 mg/ml ; 0.000444 mol/l
Class :	Soluble
Log S (Ali) :	-3.08
Solubility :	0.178 mg/ml ; 0.00083 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.5
Solubility :	0.00671 mg/ml ; 0.0000313 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.49

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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