5-Methyl-5-propyl-1,3-dioxan-2-one

Introduction

CAS No. :	7148-50-7	MDL No. :	MFCD00023865
Formula :	C8H14O3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	QPAWSFWKAUAJKW-UHFFFAOYSA-N
M.W :	158.20	Pubchem ID :	81571
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.88
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	40.95
TPSA :	35.53 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.58 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.05
Log Po/w (XLOGP3) :	2.38
Log Po/w (WLOGP) :	1.96
Log Po/w (MLOGP) :	1.09
Log Po/w (SILICOS-IT) :	2.02
Consensus Log Po/w :	1.9

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.19
Solubility :	1.03 mg/ml ; 0.00648 mol/l
Class :	Soluble
Log S (Ali) :	-2.77
Solubility :	0.27 mg/ml ; 0.00171 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.92
Solubility :	1.91 mg/ml ; 0.0121 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.28

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280	UN#:
Hazard Statements:	H317	Packing Group:
GHS Pictogram:

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