p-Dithiane-2,5-diol

Introduction

CAS No. :	40018-26-6	MDL No. :	MFCD00006659
Formula :	C4H8O2S2	Boiling Point :	-
Linear Structure Formula :	C4H6S2(OH)2	InChI Key :	YUIOPHXTILULQC-UHFFFAOYSA-N
M.W :	152.24	Pubchem ID :	98330
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	36.73
TPSA :	91.06 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) :	-7.04 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.96
Log Po/w (XLOGP3) :	0.26
Log Po/w (WLOGP) :	0.1
Log Po/w (MLOGP) :	-0.57
Log Po/w (SILICOS-IT) :	0.76
Consensus Log Po/w :	0.3

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.95
Solubility :	17.2 mg/ml ; 0.113 mol/l
Class :	Very soluble
Log S (Ali) :	-1.73
Solubility :	2.81 mg/ml ; 0.0185 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	0.42
Solubility :	399.0 mg/ml ; 2.62 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.74

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P260-P264-P270-P271-P272-P273-P280-P284-P301+P310+P330-P302+P352-P304+P340+P310-P314-P333+P313-P391-P403+P233-P405-P501	UN#:	2811
Hazard Statements:	H301-H317-H330-H373-H410	Packing Group:	Ⅱ
GHS Pictogram:

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