3-Hydroxy-4,4-dimethyldihydrofuran-2(3H)-one

Introduction

CAS No. :	79-50-5	MDL No. :
Formula :	C6H10O3	Boiling Point :	-
Linear Structure Formula :	(HO)CHC(CH3)2CH2OC(O)	InChI Key :	SERHXTVXHNVDKA-UHFFFAOYSA-N
M.W :	130.14	Pubchem ID :	989
Synonyms :		Chemical Name :	3-Hydroxy-4,4-dimethyldihydrofuran-2(3H)-one

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.83
Num. rotatable bonds :	0
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	31.03
TPSA :	46.53 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.77 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.31
Log Po/w (XLOGP3) :	0.46
Log Po/w (WLOGP) :	-0.07
Log Po/w (MLOGP) :	0.0
Log Po/w (SILICOS-IT) :	0.78
Consensus Log Po/w :	0.5

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.94
Solubility :	15.1 mg/ml ; 0.116 mol/l
Class :	Very soluble
Log S (Ali) :	-1.01
Solubility :	12.8 mg/ml ; 0.0987 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.54
Solubility :	37.6 mg/ml ; 0.289 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.17

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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