1,4-Butane sultone

Introduction

CAS No. :	1633-83-6	MDL No. :	MFCD00006584
Formula :	C4H8O3S	Boiling Point :	-
Linear Structure Formula :	O2SCH2CH2CH2CH2O	InChI Key :	MHYFEEDKONKGEB-UHFFFAOYSA-N
M.W :	136.17	Pubchem ID :	15411
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	29.28
TPSA :	51.75 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) :	-7.03 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.09
Log Po/w (XLOGP3) :	0.14
Log Po/w (WLOGP) :	1.21
Log Po/w (MLOGP) :	-0.08
Log Po/w (SILICOS-IT) :	0.73
Consensus Log Po/w :	0.62

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-0.77
Solubility :	23.0 mg/ml ; 0.169 mol/l
Class :	Very soluble
Log S (Ali) :	-0.78
Solubility :	22.4 mg/ml ; 0.165 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.62
Solubility :	32.4 mg/ml ; 0.238 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.88

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P201-P202-P264-P270-P281-P301+P312-P308+P313-P330-P403-P501	UN#:	N/A
Hazard Statements:	H302-H351	Packing Group:	N/A
GHS Pictogram:

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