1-Decanethiol

Introduction

CAS No. :	143-10-2	MDL No. :	MFCD00004884
Formula :	C10H22S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VTXVGVNLYGSIAR-UHFFFAOYSA-N
M.W :	174.35	Pubchem ID :	8917
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	8
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	58.11
TPSA :	38.8 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-3.43 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.29
Log Po/w (XLOGP3) :	5.54
Log Po/w (WLOGP) :	4.06
Log Po/w (MLOGP) :	3.91
Log Po/w (SILICOS-IT) :	3.77
Consensus Log Po/w :	4.11

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	3.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-3.88
Solubility :	0.0228 mg/ml ; 0.000131 mol/l
Class :	Soluble
Log S (Ali) :	-6.11
Solubility :	0.000134 mg/ml ; 0.000000768 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-4.02
Solubility :	0.0168 mg/ml ; 0.0000962 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	2.53

Signal Word:	Danger	Class:	9
Precautionary Statements:	P501-P273-P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313	UN#:	3334
Hazard Statements:	H315-H319-H413-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