(E)-1-(4-Fluorophenyl)-3-phenylprop-2-en-1-one

Introduction

CAS No. :	22966-25-2	MDL No. :	MFCD00017961
Formula :	C15H11FO	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	-
M.W :	226.25	Pubchem ID :	-
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	66.21
TPSA :	17.07 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.42 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.61
Log Po/w (XLOGP3) :	3.18
Log Po/w (WLOGP) :	4.03
Log Po/w (MLOGP) :	3.83
Log Po/w (SILICOS-IT) :	4.35
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) :	-3.57
Solubility :	0.0608 mg/ml ; 0.000269 mol/l
Class :	Soluble
Log S (Ali) :	-3.21
Solubility :	0.14 mg/ml ; 0.000617 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.24
Solubility :	0.0013 mg/ml ; 0.00000577 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.42

Signal Word:	Warning	Class:
Precautionary Statements:	P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313	UN#:
Hazard Statements:	H315-H319	Packing Group:
GHS Pictogram:

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