(E)-1,3-Diphenylprop-2-en-1-one

Introduction

CAS No. :	614-47-1	MDL No. :
Formula :	C15H12O	Boiling Point :	-
Linear Structure Formula :	(C6H5)CHCH(COC6H5)	InChI Key :	DQFBYFPFKXHELB-VAWYXSNFSA-N
M.W :	208.26	Pubchem ID :	637760
Synonyms :		Chemical Name :	(E)-1,3-Diphenylprop-2-en-1-one

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	3
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	66.25
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) :	-5.38 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.54
Log Po/w (XLOGP3) :	3.08
Log Po/w (WLOGP) :	3.47
Log Po/w (MLOGP) :	3.44
Log Po/w (SILICOS-IT) :	3.95
Consensus Log Po/w :	3.3

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.43
Solubility :	0.0776 mg/ml ; 0.000373 mol/l
Class :	Soluble
Log S (Ali) :	-3.11
Solubility :	0.163 mg/ml ; 0.000784 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.96
Solubility :	0.00229 mg/ml ; 0.000011 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.41

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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