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CAS 79534-91-1 PTCBI (cis- and trans- mixture) molecular structure lightbox
CAS RN: 79534-91-1

PTCBI (cis- and trans- mixture)

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2 package records1 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251229 25mg / 100mg Confirm by inquiry Shanghai Inquiry
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250107 100mg Out of stock Inquiry
  • Product code: ICTP2119
  • Purity/Analytical Methods: >98.0%(N)
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79534-91-1 / 7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.024,32.026,31.034,38]tetraconta-1(36),2,4,6,8,10,12,16,18,20(37),21,23(38),24,26,28,30,34,39-octadecaene-15,33-dione

Standard CAS: 79534-91-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
79534-91-1
Multi CAS
Yes
Molecular Formula
C36H16N4O2
Molecular Weight
536.500000
Exact Mass
536.127326
InChI
InChI=1S/C36H16N4O2/c41-35-23-15-11-19-18-10-14-22-32-24(36(42)40-28-8-4-2-6-26(28)38-34(22)40)16-12-20(30(18)32)17-9-13-21(31(23)29(17)19)33-37-25-5-1-3-7-27(25)39(33)35/h1-16H
InChIKey
CNXXSKARMYGQBG-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
42
Aromatic heavy atom count
40
H-bond acceptors
6
Molar refractivity
170.09
TPSA
68.74

LogP / Solubility

WLOGP
7.24
MLOGP
6.41
XLogP3
7.3
Consensus LogP
6.98
Log S (ESOL)
-8.43
Class (ESOL)
Insoluble
Log S (Ali)
-9.19
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.16
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)
-0.85

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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