cis-2,3-Dihydroxy-1,4-butanedithiol

Introduction

CAS No. :	3483-12-3	MDL No. :	MFCD00004877
Formula :	C4H10O2S2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	154.25	Pubchem ID :	-
Synonyms :	DTT	Chemical Name :	cis-2,3-Dihydroxy-1,4-butanedithiol

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	39.52
TPSA :	118.06 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) :	-7.55 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.87
Log Po/w (XLOGP3) :	-0.43
Log Po/w (WLOGP) :	-0.43
Log Po/w (MLOGP) :	-0.18
Log Po/w (SILICOS-IT) :	0.24
Consensus Log Po/w :	0.01

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-0.33
Solubility :	72.6 mg/ml ; 0.47 mol/l
Class :	Very soluble
Log S (Ali) :	-1.58
Solubility :	4.02 mg/ml ; 0.026 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	0.16
Solubility :	222.0 mg/ml ; 1.44 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.94

Signal Word:	Danger	Class:	9
Precautionary Statements:	P264-P270-P280-P305+P351+P338-P310-P330-P403-P501	UN#:	3077
Hazard Statements:	H302-H318-H411	Packing Group:	Ⅲ
GHS Pictogram:

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