Thiophen-3-amine xoxalate

Introduction

CAS No. :	861965-63-1	MDL No. :	MFCD27986878
Formula :	C6H7NO4S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XBLAYFVCUPTTOI-UHFFFAOYSA-N
M.W :	189.19	Pubchem ID :	22047570
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	3.0
Molar Refractivity :	44.0
TPSA :	128.86 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) :	-6.98 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.79
Log Po/w (XLOGP3) :	0.67
Log Po/w (WLOGP) :	0.49
Log Po/w (MLOGP) :	-0.94
Log Po/w (SILICOS-IT) :	2.0
Consensus Log Po/w :	0.6

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.68
Solubility :	3.98 mg/ml ; 0.021 mol/l
Class :	Very soluble
Log S (Ali) :	-2.95
Solubility :	0.211 mg/ml ; 0.00112 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.23
Solubility :	11.2 mg/ml ; 0.0593 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.87

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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