2,2,4,4,6,6-Hexamethyl-1,3,5-trithiane

Introduction

CAS No. :	828-26-2	MDL No. :	MFCD00066341
Formula :	C9H18S3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NBNWHQAWKFYFKI-UHFFFAOYSA-N
M.W :	222.43	Pubchem ID :	13233
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	66.15
TPSA :	75.9 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.75 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.79
Log Po/w (XLOGP3) :	4.09
Log Po/w (WLOGP) :	4.41
Log Po/w (MLOGP) :	3.22
Log Po/w (SILICOS-IT) :	3.75
Consensus Log Po/w :	3.65

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.8
Solubility :	0.0356 mg/ml ; 0.00016 mol/l
Class :	Soluble
Log S (Ali) :	-5.39
Solubility :	0.000908 mg/ml ; 0.00000408 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.34
Solubility :	0.102 mg/ml ; 0.000458 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.7

Signal Word:	Danger	Class:	9
Precautionary Statements:	P261-P264-P271-P273-P280-P302+P352-P304+P340+P312-P305+P351+P338-P332+P313-P337+P313-P362-P403+P233-P405-P501	UN#:	3334
Hazard Statements:	H315-H319-H335-H410-H372	Packing Group:	Ⅲ
GHS Pictogram:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine