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CAS 310456-65-6 IMR-1 molecular structure lightbox
CAS RN: 310456-65-6

IMR-1

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260224 5mg / 25mg Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS310456-65-6
  • Purity/Analytical Methods: >99.0%
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310456-65-6 / ethyl 2-[2-methoxy-4-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate

Standard CAS: 310456-65-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
310456-65-6
Multi CAS
Yes
Molecular Formula
C15H15NO5S2
Molecular Weight
353.400000
Exact Mass
353.039165
InChI
InChI=1S/C15H15NO5S2/c1-3-20-13(17)8-21-10-5-4-9(6-11(10)19-2)7-12-14(18)16-15(22)23-12/h4-7H,3,8H2,1-2H3,(H,16,18,22)/b12-7+
InChIKey
QHPJWPQRZMBKTG-KPKJPENVSA-N

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
6
Fraction Csp3
0.27
Rotatable bonds
6
H-bond acceptors
7
H-bond donors
1
Molar refractivity
91.43
TPSA
73.86

LogP / Solubility

WLOGP
2.13
MLOGP
1.89
XLogP3
3
Consensus LogP
2.34
Log S (ESOL)
-3.17
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.99
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.44
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.37

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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