3,6-Dioxa-1,8-octanedithiol

Introduction

CAS No. :	14970-87-7	MDL No. :	MFCD00015873
Formula :	C6H14O2S2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HCZMHWVFVZAHCR-UHFFFAOYSA-N
M.W :	182.30	Pubchem ID :	84733
Synonyms :		Chemical Name :	3,6-Dioxa-1,8-octanedithiol

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	7
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	48.98
TPSA :	96.06 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) :	-7.05 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.43
Log Po/w (XLOGP3) :	0.51
Log Po/w (WLOGP) :	0.88
Log Po/w (MLOGP) :	0.61
Log Po/w (SILICOS-IT) :	1.59
Consensus Log Po/w :	1.2

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.83
Solubility :	27.0 mg/ml ; 0.148 mol/l
Class :	Very soluble
Log S (Ali) :	-2.1
Solubility :	1.46 mg/ml ; 0.00799 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.01
Solubility :	1.78 mg/ml ; 0.00975 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.44

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P261-P264-P270-P271-P273-P301+P310+P330-P304+P340+P312-P391-P405-P501	UN#:	2810
Hazard Statements:	H301-H332-H410	Packing Group:	Ⅲ
GHS Pictogram:

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