1,3-Diphenylpropane-1,3-dione

Introduction

CAS No. :	120-46-7	MDL No. :	MFCD00003085
Formula :	C15H12O2	Boiling Point :	-
Linear Structure Formula :	CH2(CC6H5O)2	InChI Key :	NZZIMKJIVMHWJC-UHFFFAOYSA-N
M.W :	224.25	Pubchem ID :	8433
Synonyms :		Chemical Name :	1,3-Diphenylpropane-1,3-dione

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.07
Num. rotatable bonds :	4
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	66.35
TPSA :	34.14 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) :	-5.52 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.94
Log Po/w (XLOGP3) :	3.03
Log Po/w (WLOGP) :	3.14
Log Po/w (MLOGP) :	2.51
Log Po/w (SILICOS-IT) :	3.65
Consensus Log Po/w :	2.86

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.4
Solubility :	0.0898 mg/ml ; 0.0004 mol/l
Class :	Soluble
Log S (Ali) :	-3.41
Solubility :	0.0868 mg/ml ; 0.000387 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.22
Solubility :	0.00134 mg/ml ; 0.00000597 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.27

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:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine