2-Methyl-1-phenylbutane-1,3-dione

Introduction

CAS No. :	6668-24-2	MDL No. :	MFCD09033549
Formula :	C11H12O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	IRNJRGVFXLVQEK-UHFFFAOYSA-N
M.W :	176.21	Pubchem ID :	569369
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.27
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	51.26
TPSA :	34.14 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.88 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.73
Log Po/w (XLOGP3) :	2.11
Log Po/w (WLOGP) :	2.09
Log Po/w (MLOGP) :	1.68
Log Po/w (SILICOS-IT) :	2.58
Consensus Log Po/w :	2.04

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.41
Solubility :	0.693 mg/ml ; 0.00393 mol/l
Class :	Soluble
Log S (Ali) :	-2.46
Solubility :	0.614 mg/ml ; 0.00349 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.11
Solubility :	0.136 mg/ml ; 0.000769 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.51

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

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