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CAS 188-73-8 QUATERRYLENE molecular structure lightbox
CAS RN: 188-73-8

QUATERRYLENE

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250713 5mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS188-73-8
  • Purity/Analytical Methods: >99.0%
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188-73-8 / undecacyclo[20.12.2.22,5.16,10.123,27.03,18.04,15.019,35.032,36.014,38.031,37]tetraconta-1(35),2,4,6,8,10(38),11,13,15,17,19,21,23,25,27(37),28,30,32(36),33,39-icosaene

Standard CAS: 188-73-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
188-73-8
Multi CAS
No
Molecular Formula
C40H20
Molecular Weight
500.600000
Exact Mass
500.156501
SMILES
C1=CC2=C3C(=C1)C4=C5C(=CC=C6C5=C(C=C4)C7=C8C6=CC=C9C8=C(C=C7)C1=CC=CC4=C1C9=CC=C4)C3=CC=C2
InChI
InChI=1S/C40H20/c1-5-21-6-2-10-24-28-14-18-32-34-20-16-30-26-12-4-8-22-7-3-11-25(36(22)26)29-15-19-33(40(34)38(29)30)31-17-13-27(37(28)39(31)32)23(9-1)35(21)24/h1-20H
InChIKey
GGVMPKQSTZIOIU-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
40
Aromatic heavy atom count
40
Molar refractivity
175.06
TPSA
0.0000

LogP / Solubility

WLOGP
11.53
MLOGP
10.18
XLogP3
10.9
Consensus LogP
10.87
Log S (ESOL)
-10.95
Class (ESOL)
Insoluble
Log S (Ali)
-11.99
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-12.49
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
2.41

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
8

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