7-Methoxy-2-(trifluoromethyl)-4H-chromen-4-one

Introduction

CAS No. :	578-84-7	MDL No. :	MFCD00760804
Formula :	C11H7F3O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KJVYPPZKUJGINW-UHFFFAOYSA-N
M.W :	244.17	Pubchem ID :	871502
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.18
Num. rotatable bonds :	2
Num. H-bond acceptors :	6.0
Num. H-bond donors :	0.0
Molar Refractivity :	53.98
TPSA :	39.44 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.52 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.32
Log Po/w (XLOGP3) :	3.2
Log Po/w (WLOGP) :	3.97
Log Po/w (MLOGP) :	1.51
Log Po/w (SILICOS-IT) :	3.43
Consensus Log Po/w :	2.89

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.67
Solubility :	0.0518 mg/ml ; 0.000212 mol/l
Class :	Soluble
Log S (Ali) :	-3.7
Solubility :	0.0487 mg/ml ; 0.000199 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.63
Solubility :	0.0057 mg/ml ; 0.0000233 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.57

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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