[email protected]
CAS 852435-01-9 2,5-dihexyl-3,6-di(thiophen-2-yl)pyrrolo[3,4-c] pyrrole-1,4(2H,5H)-dione molecular structure lightbox
CAS RN: 852435-01-9

2,5-dihexyl-3,6-di(thiophen-2-yl)pyrrolo[3,4-c] pyrrole-1,4(2H,5H)-dione

Product Availability

Choose a grade to view its available package options.

2 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250109 1g Out of stock Inquiry
Batchno.20251130 250mg / 1g / 5g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS852435-01-9
  • Purity/Analytical Methods: >99.0%
GET A QUOTE

852435-01-9 / 2,5-dihexyl-1,4-dithiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione

Standard CAS: 852435-01-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
852435-01-9
Multi CAS
No
Molecular Formula
C26H32N2O2S2
Molecular Weight
468.700000
Exact Mass
468.190521
InChI
InChI=1S/C26H32N2O2S2/c1-3-5-7-9-15-27-23(19-13-11-17-31-19)21-22(25(27)29)24(20-14-12-18-32-20)28(26(21)30)16-10-8-6-4-2/h11-14,17-18H,3-10,15-16H2,1-2H3
InChIKey
HCEQHUGBHMKOMB-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
32
Aromatic heavy atom count
10
Fraction Csp3
0.46
Rotatable bonds
12
H-bond acceptors
4
Molar refractivity
134.19
TPSA
40.62

LogP / Solubility

WLOGP
6.78
MLOGP
6
XLogP3
6.3
Consensus LogP
6.36
Log S (ESOL)
-6.45
Class (ESOL)
Insoluble
Log S (Ali)
-8.3
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.77
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.77

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3

Customers Also Viewed

Get In Touch

Contact Us