2-(1,3-Dithian-2-yl)ethanol

Introduction

CAS No. :	14947-48-9	MDL No. :	N/A
Formula :	C6H12OS2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YBACVTHKZMQAJF-UHFFFAOYSA-N
M.W :	164.29	Pubchem ID :	12778191
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	45.19
TPSA :	70.83 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) :	-6.24 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.8
Log Po/w (XLOGP3) :	1.49
Log Po/w (WLOGP) :	1.56
Log Po/w (MLOGP) :	1.14
Log Po/w (SILICOS-IT) :	2.11
Consensus Log Po/w :	1.62

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.67
Solubility :	3.55 mg/ml ; 0.0216 mol/l
Class :	Very soluble
Log S (Ali) :	-2.58
Solubility :	0.427 mg/ml ; 0.0026 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.21
Solubility :	10.2 mg/ml ; 0.0624 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.94

Signal Word:	Danger	Class:	9
Precautionary Statements:	P261-P264-P271-P280-P302+P352-P304+P340+P312-P305+P351+P338-P310-P332+P313-P362-P403+P233-P405-P501	UN#:	3334
Hazard Statements:	H315-H318-H335	Packing Group:	Ⅲ
GHS Pictogram:

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