Thiophene-3,4-dicarboxylic acid

Introduction

CAS No. :	4282-29-5	MDL No. :	MFCD00067079
Formula :	C6H4O4S	Boiling Point :	No data available
Linear Structure Formula :	SC4H2(COOH)2	InChI Key :	ZWWLLYJRPKYTDF-UHFFFAOYSA-N
M.W :	172.16	Pubchem ID :	255853
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	38.24
TPSA :	102.84 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) :	-6.88 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.42
Log Po/w (XLOGP3) :	0.66
Log Po/w (WLOGP) :	1.14
Log Po/w (MLOGP) :	0.16
Log Po/w (SILICOS-IT) :	1.31
Consensus Log Po/w :	0.74

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-1.53
Solubility :	5.11 mg/ml ; 0.0297 mol/l
Class :	Very soluble
Log S (Ali) :	-2.4
Solubility :	0.692 mg/ml ; 0.00402 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-0.41
Solubility :	67.1 mg/ml ; 0.39 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.15

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

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