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CAS 86100-63-2 α-Septithiophene molecular structure lightbox
CAS RN: 86100-63-2

α-Septithiophene

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Batch No.PackageAvailabilityInquiry
Batchno.20251228 100mg Out of stock Inquiry
  • Product code: ICTS0505
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86100-63-2 / 2,5-bis[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]thiophene

Standard CAS: 86100-63-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
86100-63-2
Multi CAS
Yes
Molecular Formula
C28H16S7
Molecular Weight
576.900000
Exact Mass
575.929699
InChI
InChI=1S/C28H16S7/c1-3-17(29-15-1)19-5-7-21(31-19)23-9-11-25(33-23)27-13-14-28(35-27)26-12-10-24(34-26)22-8-6-20(32-22)18-4-2-16-30-18/h1-16H
InChIKey
DCIYLINCGGGNLC-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
35
Aromatic heavy atom count
35
Rotatable bonds
6
H-bond acceptors
7
Molar refractivity
164.2
TPSA
198.0000

LogP / Solubility

WLOGP
12.12
MLOGP
10.71
XLogP3
9.9
Consensus LogP
10.91
Log S (ESOL)
-11.4
Class (ESOL)
Insoluble
Log S (Ali)
-13.04
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-14.19
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)
2.37

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
4.5

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