1-(2-Hydroxy-5-methylphenyl)-3-phenylpropane-1,3-dione

Introduction

CAS No. :	29976-82-7	MDL No. :	MFCD00209591
Formula :	C16H14O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OKAQJPKEOQHKKY-UHFFFAOYSA-N
M.W :	254.28	Pubchem ID :	736658
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.12
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	73.34
TPSA :	54.37 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) :	-5.24 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.89
Log Po/w (XLOGP3) :	3.68
Log Po/w (WLOGP) :	3.16
Log Po/w (MLOGP) :	2.15
Log Po/w (SILICOS-IT) :	3.67
Consensus Log Po/w :	2.91

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.94
Solubility :	0.0293 mg/ml ; 0.000115 mol/l
Class :	Soluble
Log S (Ali) :	-4.51
Solubility :	0.00783 mg/ml ; 0.0000308 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.03
Solubility :	0.00236 mg/ml ; 0.00000927 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.76

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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