1,3-Diphenylpropan-2-one

Introduction

CAS No. :	102-04-5	MDL No. :	MFCD00004795
Formula :	C15H14O	Boiling Point :	-
Linear Structure Formula :	C6H5CH2COCH2C6H5	InChI Key :	YFKBXYGUSOXJGS-UHFFFAOYSA-N
M.W :	210.27	Pubchem ID :	7593
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.13
Num. rotatable bonds :	4
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	65.71
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 :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.35 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.4
Log Po/w (XLOGP3) :	3.14
Log Po/w (WLOGP) :	3.04
Log Po/w (MLOGP) :	3.52
Log Po/w (SILICOS-IT) :	4.13
Consensus Log Po/w :	3.25

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.41
Solubility :	0.0813 mg/ml ; 0.000386 mol/l
Class :	Soluble
Log S (Ali) :	-3.17
Solubility :	0.143 mg/ml ; 0.000679 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.68
Solubility :	0.00044 mg/ml ; 0.00000209 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.35

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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