Methyl 2-cyano-3-(5-(4-sulfamoylphenyl)furan-2-yl)acrylate

Introduction

CAS No. :	292053-42-0	MDL No. :	MFCD01847328
Formula :	C15H12N2O5S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VEXAKEBSBMAIOB-DHZHZOJOSA-N
M.W :	332.33	Pubchem ID :	710526
Synonyms :		Chemical Name :	Methyl 2-cyano-3-(5-(4-sulfamoylphenyl)furan-2-yl)acrylate

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.07
Num. rotatable bonds :	5
Num. H-bond acceptors :	7.0
Num. H-bond donors :	1.0
Molar Refractivity :	80.68
TPSA :	131.77 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.96 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.01
Log Po/w (XLOGP3) :	1.92
Log Po/w (WLOGP) :	2.65
Log Po/w (MLOGP) :	-0.35
Log Po/w (SILICOS-IT) :	1.24
Consensus Log Po/w :	1.49

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	1.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-3.13
Solubility :	0.244 mg/ml ; 0.000735 mol/l
Class :	Soluble
Log S (Ali) :	-4.31
Solubility :	0.0162 mg/ml ; 0.0000489 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.92
Solubility :	0.04 mg/ml ; 0.000121 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.25

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine