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CAS 368874-13-9 CLD-1 molecular structure lightbox
CAS RN: 368874-13-9

CLD-1

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251024 100mg / 250mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS368874-13-9
  • Purity/Analytical Methods: >99.0%
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368874-13-9 / 2-[4-[(E,3E)-3-[3-[(E)-2-[4-[bis[2-[tert-butyl(dimethyl)silyl]oxyethyl]amino]phenyl]ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]prop-1-enyl]-3-cyano-5,5-dimethylfuran-2-ylidene]propanedinitrile

Standard CAS: 368874-13-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
368874-13-9
Multi CAS
No
Molecular Formula
C45H64N4O3Si2
Molecular Weight
765.200000
Exact Mass
764.451695
InChI
InChI=1S/C45H64N4O3Si2/c1-42(2,3)53(11,12)50-26-24-49(25-27-51-54(13,14)43(4,5)6)38-22-20-34(21-23-38)18-19-36-28-35(29-44(7,8)30-36)16-15-17-40-39(33-48)41(37(31-46)32-47)52-45(40,9)10/h15-23,28H,24-27,29-30H2,1-14H3/b17-15+,19-18+,35-16-
InChIKey
PYNHPJZBYGNOPU-ONTZPWRJSA-N

Computed Properties

Structural Parameters

Heavy atom count
54
Aromatic heavy atom count
6
Fraction Csp3
0.53
Rotatable bonds
13
H-bond acceptors
7
Molar refractivity
228.36
TPSA
102.3

LogP / Solubility

WLOGP
11.71
MLOGP
10.37
XLogP3
11.71
Consensus LogP
11.26
Log S (ESOL)
-11.19
Class (ESOL)
Insoluble
Log S (Ali)
-14.29
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-15.91
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
0.93

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4

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