Dibenzyl diselenide

Introduction

CAS No. :	1482-82-2	MDL No. :	MFCD00004767
Formula :	C14H14Se2	Boiling Point :	No data available
Linear Structure Formula :	C6H5CH2Se2CH2C6H5	InChI Key :	HYAVEDMFTNAZQE-UHFFFAOYSA-N
M.W :	340.18	Pubchem ID :	95955
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.14
Num. rotatable bonds :	5
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	72.21
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.44 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	4.14
Log Po/w (WLOGP) :	2.71
Log Po/w (MLOGP) :	4.41
Log Po/w (SILICOS-IT) :	2.22
Consensus Log Po/w :	2.7

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.78
Solubility :	0.00562 mg/ml ; 0.0000165 mol/l
Class :	Moderately soluble
Log S (Ali) :	-3.85
Solubility :	0.0484 mg/ml ; 0.000142 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-6.24
Solubility :	0.000198 mg/ml ; 0.000000582 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.12

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P260-P264-P270-P271-P273-P301+P310+P330-P304+P340+P311-P314-P391-P403+P233-P405-P501	UN#:	3283
Hazard Statements:	H301+H331-H373-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