1,1'-Disulfanediylbis(naphthalen-2-ol)

Introduction

CAS No. :	42521-82-4	MDL No. :	MFCD00388917
Formula :	C20H14O2S2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RFAXLXKIAKIUDT-UHFFFAOYSA-N
M.W :	350.45	Pubchem ID :	521106
Synonyms :		Chemical Name :	1,1'-Disulfanediylbis(naphthalen-2-ol)

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	20
Fraction Csp3 :	0.0
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	103.66
TPSA :	91.06 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.31 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.97
Log Po/w (XLOGP3) :	5.81
Log Po/w (WLOGP) :	6.2
Log Po/w (MLOGP) :	4.55
Log Po/w (SILICOS-IT) :	4.75
Consensus Log Po/w :	4.86

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.09
Solubility :	0.000284 mg/ml ; 0.00000081 mol/l
Class :	Poorly soluble
Log S (Ali) :	-7.49
Solubility :	0.0000113 mg/ml ; 0.0000000322 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-7.3
Solubility :	0.0000177 mg/ml ; 0.0000000505 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.9

Signal Word:	Danger	Class:	9
Precautionary Statements:	P273-P280-P305+P351+P338-P501	UN#:	3077
Hazard Statements:	H318-H410	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