(4-Fluorophenyl)(p-tolyl)methanone

Introduction

CAS No. :	530-46-1	MDL No. :	MFCD06290486
Formula :	C14H11FO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SLMBDAUYJQQTRF-UHFFFAOYSA-N
M.W :	214.24	Pubchem ID :	4729012
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.07
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	61.24
TPSA :	17.07 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) :	-4.96 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.51
Log Po/w (XLOGP3) :	3.73
Log Po/w (WLOGP) :	3.79
Log Po/w (MLOGP) :	3.66
Log Po/w (SILICOS-IT) :	4.3
Consensus Log Po/w :	3.6

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.94
Solubility :	0.0245 mg/ml ; 0.000115 mol/l
Class :	Soluble
Log S (Ali) :	-3.78
Solubility :	0.0355 mg/ml ; 0.000166 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.54
Solubility :	0.000624 mg/ml ; 0.00000291 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.57

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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