75464-52-7 2,5-Diaminobenzene-1,4-dithiol dihydrochloride

Introduction

CAS No. :	75464-52-7	MDL No. :	MFCD00142835
Formula :	C6H10Cl2N2S2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	HVXLKRWRWNFGBA-UHFFFAOYSA-N
M.W :	245.19	Pubchem ID :	14618269
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	0.0
Num. H-bond donors :	2.0
Molar Refractivity :	63.68
TPSA :	129.64 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 :	No
Log Kp (skin permeation) :	-6.05 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.46
Log Po/w (WLOGP) :	3.05
Log Po/w (MLOGP) :	2.02
Log Po/w (SILICOS-IT) :	0.98
Consensus Log Po/w :	1.7

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.28
Solubility :	0.129 mg/ml ; 0.000525 mol/l
Class :	Soluble
Log S (Ali) :	-4.83
Solubility :	0.00366 mg/ml ; 0.0000149 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-1.9
Solubility :	3.12 mg/ml ; 0.0127 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.4

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P501-P261-P270-P271-P264-P280-P337+P313-P305+P351+P338-P361+P364-P332+P313-P301+P310+P330-P302+P352+P312-P304+P340+P311-P403+P233-P405	UN#:	2811
Hazard Statements:	H301+H311+H331-H315-H319	Packing Group:	Ⅲ
GHS Pictogram:

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