2,2'-Disulfanediyldiethanamine dihydrochloride

Introduction

CAS No. :	56-17-7	MDL No. :	MFCD00012905
Formula :	C4H14Cl2N2S2	Boiling Point :	-
Linear Structure Formula :	(S2((CH2)2NH3)2)Cl2	InChI Key :	YUFRRMZSSPQMOS-UHFFFAOYSA-N
M.W :	225.20	Pubchem ID :	5941
Synonyms :	Cystamine dihydrochloride;Cystamine (hydrochloride)	Chemical Name :	2,2'-Disulfanediyldiethanamine 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 :	55.87
TPSA :	102.64 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-7.23 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.63
Log Po/w (WLOGP) :	1.89
Log Po/w (MLOGP) :	0.61
Log Po/w (SILICOS-IT) :	0.01
Consensus Log Po/w :	0.63

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.3
Solubility :	11.2 mg/ml ; 0.0498 mol/l
Class :	Very soluble
Log S (Ali) :	-2.36
Solubility :	0.982 mg/ml ; 0.00436 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-0.99
Solubility :	23.3 mg/ml ; 0.103 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.11

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P270-P301+P312-P330-P501	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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