1,10-Decanedithiol

Introduction

CAS No. :	1191-67-9	MDL No. :	MFCD00022095
Formula :	C10H22S2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UOQACRNTVQWTFF-UHFFFAOYSA-N
M.W :	206.41	Pubchem ID :	14494
Synonyms :		Chemical Name :	1,10-Decanedithiol

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	9
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	66.04
TPSA :	77.6 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.44 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.19
Log Po/w (XLOGP3) :	4.4
Log Po/w (WLOGP) :	3.97
Log Po/w (MLOGP) :	3.91
Log Po/w (SILICOS-IT) :	4.0
Consensus Log Po/w :	3.89

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.3
Solubility :	0.104 mg/ml ; 0.000504 mol/l
Class :	Soluble
Log S (Ali) :	-5.75
Solubility :	0.00037 mg/ml ; 0.00000179 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.16
Solubility :	0.0144 mg/ml ; 0.00007 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	2.56

Signal Word:	Danger	Class:	9
Precautionary Statements:	P501-P273-P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313	UN#:	3335
Hazard Statements:	H315-H319-H413-H372	Packing Group:	Ⅲ
GHS Pictogram:

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