Diethyl 3,4-dihydroxythiophene-2,5-dicarboxylate

Introduction

CAS No. :	1822-66-8	MDL No. :	MFCD03094035
Formula :	C10H12O6S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YOKOBAHUBJPMGP-UHFFFAOYSA-N
M.W :	260.26	Pubchem ID :	245503
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.4
Num. rotatable bonds :	6
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	60.54
TPSA :	121.3 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.69 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.48
Log Po/w (XLOGP3) :	3.1
Log Po/w (WLOGP) :	1.51
Log Po/w (MLOGP) :	0.36
Log Po/w (SILICOS-IT) :	2.11
Consensus Log Po/w :	1.91

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.23
Solubility :	0.154 mg/ml ; 0.000591 mol/l
Class :	Soluble
Log S (Ali) :	-5.32
Solubility :	0.00126 mg/ml ; 0.00000484 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-1.48
Solubility :	8.56 mg/ml ; 0.0329 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.03

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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