Thiophene-2-sulfonamide

Introduction

CAS No. :	6339-87-3	MDL No. :	MFCD00185853
Formula :	C4H5NO2S2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	KTFDYVNEGTXQCV-UHFFFAOYSA-N
M.W :	163.22	Pubchem ID :	72881
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	35.31
TPSA :	96.78 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) :	-7.5 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.39
Log Po/w (XLOGP3) :	-0.29
Log Po/w (WLOGP) :	1.48
Log Po/w (MLOGP) :	-0.86
Log Po/w (SILICOS-IT) :	0.81
Consensus Log Po/w :	0.31

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.01
Solubility :	15.8 mg/ml ; 0.0967 mol/l
Class :	Very soluble
Log S (Ali) :	-1.28
Solubility :	8.51 mg/ml ; 0.0522 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.22
Solubility :	9.77 mg/ml ; 0.0598 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.67

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

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