![CAS 773881-47-3 1,3-DibroMo-5-dodecyl-4H-thieno[3,4-c]pyrrole-4,6(5H)-dione molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/773881-47-3.gif)
CAS RN: 773881-47-3
1,3-DibroMo-5-dodecyl-4H-thieno[3,4-c]pyrrole-4,6(5H)-dione
Product Availability
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3 package records0 with current stock1 grade group
- Product code: starshine_CAS773881-47-3
- Purity/Analytical Methods: >99.0%
773881-47-3 / 1,3-dibromo-5-dodecylthieno[3,4-c]pyrrole-4,6-dione
Basic Information
CAS
773881-47-3
Multi CAS
No
Molecular Formula
C18H25BR2NO2S
Molecular Weight
479.300000
Exact Mass
478.995230
InChI
InChI=1S/C18H25Br2NO2S/c1-2-3-4-5-6-7-8-9-10-11-12-21-17(22)13-14(18(21)23)16(20)24-15(13)19/h2-12H2,1H3
InChIKey
PFMZNXNFQFEBMQ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
24
Aromatic heavy atom count
5
Fraction Csp3
0.67
Rotatable bonds
11
H-bond acceptors
3
Molar refractivity
106.93
TPSA
37.38
LogP / Solubility
WLOGP
6.79
MLOGP
6.01
XLogP3
8.2
Consensus LogP
7
Log S (ESOL)
-6.52
Class (ESOL)
Insoluble
Log S (Ali)
-8.39
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.73
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.82
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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