2,2'-(2,5-THIOPHENEDIYL)-BIS (5-TERT-BUTYLBENZOXAZOLE)

General Information

Mainterm2,2'-(2,5-THIOPHENEDIYL)-BIS (5-TERT-BUTYLBENZOXAZOLE)
CAS Reg.No.(or other ID)7128-64-5
Regnum 175.105
178.3297
175.125

From www.fda.gov

Computed Descriptors

Download SDF
2D Structure
CID292429
IUPAC Name5-tert-butyl-2-[5-(5-tert-butyl-1,3-benzoxazol-2-yl)thiophen-2-yl]-1,3-benzoxazole
InChIInChI=1S/C26H26N2O2S/c1-25(2,3)15-7-9-19-17(13-15)27-23(29-19)21-11-12-22(31-21)24-28-18-14-16(26(4,5)6)8-10-20(18)30-24/h7-14H,1-6H3
InChI KeyAIXZBGVLNVRQSS-UHFFFAOYSA-N
Canonical SMILESCC(C)(C)C1=CC2=C(C=C1)OC(=N2)C3=CC=C(S3)C4=NC5=C(O4)C=CC(=C5)C(C)(C)C
Molecular FormulaC26H26N2O2S
Wikipediafluorescent brightener 184

From Pubchem

Computed Properties

Property Name Property Value
Molecular Weight430.566
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count4
Complexity590.0
CACTVS Substructure Key Fingerprint A A A D c e B 7 M A B A A A A A A A A A A A A A A A A A A W L E g A A w Y A A A A A A A A F g B / g A A H g Q A A A A A D g y B 3 g A y x 7 I I F E i s A 6 V y V A S D i K A v a j B I m D m 3 b N g O J r L k t b u P O S j k x B H 4 6 Y e Y y N A P o A A A Q A A A E A B A A A C A A A A g A A A A A A A A A A = =
Topological Polar Surface Area80.3
Monoisotopic Mass430.171
Exact Mass430.171
XLogP3None
XLogP3-AA8.0
Compound Is CanonicalizedTrue
Formal Charge0
Heavy Atom Count31
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Isotope Atom Count0
Covalently-Bonded Unit Count1

From Pubchem

ADMET Predicted Profile --- Classification

Model Result Probability
Absorption
Blood-Brain BarrierBBB+0.9754
Human Intestinal AbsorptionHIA+1.0000
Caco-2 PermeabilityCaco2-0.5598
P-glycoprotein SubstrateNon-substrate0.6909
P-glycoprotein InhibitorInhibitor0.5793
Inhibitor0.5919
Renal Organic Cation TransporterNon-inhibitor0.9154
Distribution
Subcellular localizationPlasma membrane0.5865
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7120
CYP450 2D6 SubstrateNon-substrate0.7891
CYP450 3A4 SubstrateSubstrate0.5817
CYP450 1A2 InhibitorInhibitor0.5901
CYP450 2C9 InhibitorNon-inhibitor0.5200
CYP450 2D6 InhibitorNon-inhibitor0.9170
CYP450 2C19 InhibitorInhibitor0.6928
CYP450 3A4 InhibitorNon-inhibitor0.6765
CYP Inhibitory PromiscuityHigh CYP Inhibitory Promiscuity0.9287
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9987
Non-inhibitor0.7611
AMES ToxicityNon AMES toxic0.8761
CarcinogensNon-carcinogens0.8319
Fish ToxicityLow FHMT0.5614
Tetrahymena Pyriformis ToxicityHigh TPT0.6541
Honey Bee ToxicityHigh HBT0.5458
BiodegradationNot ready biodegradable0.9930
Acute Oral ToxicityIV0.6234
Carcinogenicity (Three-class)Non-required0.5187

From admetSAR

ADMET Predicted Profile --- Regression

Model Value Unit
Absorption
Aqueous solubility-4.3209LogS
Caco-2 Permeability1.5667LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity1.6024LD50, mol/kg
Fish Toxicity1.0278pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.7041pIGC50, ug/L

From admetSAR

Taxonomic Classification

KingdomOrganic compounds
SuperclassOrganoheterocyclic compounds
ClassBenzoxazoles
SubclassNot available
Intermediate Tree NodesNot available
Direct ParentBenzoxazoles
Alternative Parents
Molecular FrameworkAromatic heteropolycyclic compounds
SubstituentsBenzoxazole - 2,5-disubstituted thiophene - Benzenoid - Azole - Oxazole - Thiophene - Heteroaromatic compound - Oxacycle - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
DescriptionThis compound belongs to the class of organic compounds known as benzoxazoles. These are organic compounds containing a benzene fused to an oxazole ring Oxazole is five-membered aromatic ring with a nitrogen and an oxygen atoms at the 1- and 3-position, respectively.

From ClassyFire