5,5'-(Disulfanediylbis(methylene))bis(4-(hydroxymethyl)-2-methylpyridin-3-ol)

Introduction

CAS No. :	1098-97-1	MDL No. :	MFCD00151477
Formula :	C16H20N2O4S2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SIXLXDIJGIWWFU-UHFFFAOYSA-N
M.W :	368.47	Pubchem ID :	14190
Synonyms :	Vitamin B6 disulfide;Pyritinol;Cerbon 6;Encephabol;Encefabol;Bonifen;Pyridoxine disulfide	Chemical Name :	5,5'-(Disulfanediylbis(methylene))bis(4-(hydroxymethyl)-2-methylpyridin-3-ol)

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.38
Num. rotatable bonds :	7
Num. H-bond acceptors :	6.0
Num. H-bond donors :	4.0
Molar Refractivity :	97.71
TPSA :	157.3 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-7.71 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.16
Log Po/w (XLOGP3) :	1.18
Log Po/w (WLOGP) :	1.96
Log Po/w (MLOGP) :	-0.31
Log Po/w (SILICOS-IT) :	3.16
Consensus Log Po/w :	1.63

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.78
Solubility :	0.617 mg/ml ; 0.00168 mol/l
Class :	Soluble
Log S (Ali) :	-4.08
Solubility :	0.0307 mg/ml ; 0.0000834 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.43
Solubility :	0.0136 mg/ml ; 0.000037 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.1

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
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