105-21-5 5-Propyldihydrofuran-2(3H)-one

Introduction

CAS No. :	105-21-5	MDL No. :	MFCD00036498
Formula :	C7H12O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VLSVVMPLPMNWBH-UHFFFAOYSA-N
M.W :	128.17	Pubchem ID :	7742
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.86
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	34.93
TPSA :	26.3 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) :	-6.3 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.84
Log Po/w (XLOGP3) :	1.1
Log Po/w (WLOGP) :	1.49
Log Po/w (MLOGP) :	1.23
Log Po/w (SILICOS-IT) :	1.87
Consensus Log Po/w :	1.51

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.2
Solubility :	8.17 mg/ml ; 0.0637 mol/l
Class :	Very soluble
Log S (Ali) :	-1.24
Solubility :	7.29 mg/ml ; 0.0569 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.54
Solubility :	3.65 mg/ml ; 0.0285 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.09

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P280-P302+P352+P332+P313+P362+P364	UN#:	N/A
Hazard Statements:	H315	Packing Group:	N/A
GHS Pictogram:

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