4-(5-((3-Benzyl-4-oxo-2-thioxothiazolidin-5-ylidene)methyl)furan-2-yl)benzoic acid

Introduction

CAS No. :	344897-95-6	MDL No. :	MFCD01151276
Formula :	C22H15NO4S2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	AEZGRQSLKVNPCI-UNOMPAQXSA-N
M.W :	421.49	Pubchem ID :	5342077
Synonyms :		Chemical Name :	4-(5-((3-Benzyl-4-oxo-2-thioxothiazolidin-5-ylidene)methyl)furan-2-yl)benzoic acid

Physicochemical Properties

Num. heavy atoms :	29
Num. arom. heavy atoms :	17
Fraction Csp3 :	0.05
Num. rotatable bonds :	5
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	120.38
TPSA :	128.14 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.49 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.24
Log Po/w (XLOGP3) :	4.76
Log Po/w (WLOGP) :	4.4
Log Po/w (MLOGP) :	2.35
Log Po/w (SILICOS-IT) :	5.4
Consensus Log Po/w :	4.03

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.56
Solubility :	0.00117 mg/ml ; 0.00000278 mol/l
Class :	Moderately soluble
Log S (Ali) :	-7.18
Solubility :	0.0000277 mg/ml ; 0.0000000658 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-6.61
Solubility :	0.000103 mg/ml ; 0.000000243 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	2.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.75

Signal Word:	Danger	Class:	9
Precautionary Statements:	P260-P264-P270-P273-P280-P301+P312+P330-P304+P312-P305+P351+P338-P314-P337+P313-P391-P501	UN#:	3077
Hazard Statements:	H302-H319-H332-H372-H400	Packing Group:	Ⅲ
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