3542-13-0 2,2'-Diselanediyldiethanamine dihydrochloride

Introduction

CAS No. :	3542-13-0	MDL No. :	MFCD00035445
Formula :	C4H14Cl2N2Se2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LACKHEAUUXZNBU-UHFFFAOYSA-N
M.W :	318.99	Pubchem ID :	15565403
Synonyms :		Chemical Name :	2,2'-Diselanediyldiethanamine dihydrochloride

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	5
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	52.19
TPSA :	52.04 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.78 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.66
Log Po/w (WLOGP) :	0.67
Log Po/w (MLOGP) :	0.61
Log Po/w (SILICOS-IT) :	-2.17
Consensus Log Po/w :	-0.05

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.9
Solubility :	3.98 mg/ml ; 0.0125 mol/l
Class :	Very soluble
Log S (Ali) :	-1.33
Solubility :	15.0 mg/ml ; 0.0469 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.33
Solubility :	14.8 mg/ml ; 0.0465 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.73

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#:	2811
Hazard Statements:	H301+H331-H373-H410	Packing Group:	Ⅲ
GHS Pictogram:

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