3-Cyano-4-fluoro-N-(thiazol-2-yl)benzenesulfonamide

Introduction

CAS No. :	1235406-28-6	MDL No. :	MFCD18558061
Formula :	C10H6FN3O2S2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XFHMZVOZPKVGSP-UHFFFAOYSA-N
M.W :	283.30	Pubchem ID :	58042268
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.0
Num. rotatable bonds :	3
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	63.9
TPSA :	119.47 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) :	-7.64 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.51
Log Po/w (XLOGP3) :	0.55
Log Po/w (WLOGP) :	3.26
Log Po/w (MLOGP) :	-0.08
Log Po/w (SILICOS-IT) :	2.08
Consensus Log Po/w :	1.46

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.2
Solubility :	1.8 mg/ml ; 0.00635 mol/l
Class :	Soluble
Log S (Ali) :	-2.63
Solubility :	0.663 mg/ml ; 0.00234 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.15
Solubility :	0.0201 mg/ml ; 0.0000708 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.82

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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