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CAS 341973-06-6 Pyrrophenone molecular structure lightbox
CAS RN: 341973-06-6

Pyrrophenone

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250524 1mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS341973-06-6
  • Purity/Analytical Methods: >99.0%
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341973-06-6 / N-[[(2S,4R)-1-[2-(2,4-difluorobenzoyl)benzoyl]-4-tritylsulfanylpyrrolidin-2-yl]methyl]-4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]benzamide

Standard CAS: 341973-06-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
341973-06-6
Multi CAS
Yes
Molecular Formula
C49F2H37N3O5S2
Molecular Weight
850.000000
Exact Mass
849.214270
InChI
InChI=1S/C49H37F2N3O5S2/c50-36-24-25-41(42(51)27-36)44(55)39-18-10-11-19-40(39)47(58)54-30-38(28-37(54)29-52-45(56)32-22-20-31(21-23-32)26-43-46(57)53-48(59)60-43)61-49(33-12-4-1-5-13-33,34-14-6-2-7-15-34)35-16-8-3-9-17-35/h1-27,37-38H,28-30H2,(H,52,56)(H,53,57,59)/b43-26+/t37-,38+/m0/s1
InChIKey
XSCZRVUQXBBTRO-MKNPRXRUSA-N

Computed Properties

Structural Parameters

Heavy atom count
61
Aromatic heavy atom count
36
Fraction Csp3
0.12
Rotatable bonds
12
H-bond acceptors
7
H-bond donors
2
Molar refractivity
234.14
TPSA
112.65

LogP / Solubility

WLOGP
9.26
MLOGP
8.23
XLogP3
9.8
Consensus LogP
9.1
Log S (ESOL)
-10.59
Class (ESOL)
Insoluble
Log S (Ali)
-13.21
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-14.31
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.33

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
7.5

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