3,3-Dithiodipropionic Acid

Introduction

CAS No. :	1119-62-6	MDL No. :	MFCD00002780
Formula :	C6H10O4S2	Boiling Point :	-
Linear Structure Formula :	(SCH2CH2C(O)OH)2	InChI Key :	YCLSOMLVSHPPFV-UHFFFAOYSA-N
M.W :	210.27	Pubchem ID :	95116
Synonyms :		Chemical Name :	3,3-Dithiodipropionic Acid

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.67
Num. rotatable bonds :	7
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	49.68
TPSA :	125.2 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) :	-7.65 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.0
Log Po/w (XLOGP3) :	-0.1
Log Po/w (WLOGP) :	1.32
Log Po/w (MLOGP) :	0.25
Log Po/w (SILICOS-IT) :	0.49
Consensus Log Po/w :	0.59

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-0.62
Solubility :	50.6 mg/ml ; 0.241 mol/l
Class :	Very soluble
Log S (Ali) :	-2.08
Solubility :	1.76 mg/ml ; 0.00838 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-0.47
Solubility :	70.4 mg/ml ; 0.335 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.51

Signal Word:	Danger	Class:	9
Precautionary Statements:	P261-P264-P270-P271-P280-P302+P352-P304+P340-P305+P351+P338-P310-P330-P362+P364-P403+P233-P501	UN#:	3077
Hazard Statements:	H302-H315-H318-H335-H410	Packing Group:	Ⅲ
GHS Pictogram:

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