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CAS 131042-77-8 1,3-BIS(1-ADAMANTYL)IMIDAZOL-2-YLIDENE molecular structure lightbox
CAS RN: 131042-77-8

1,3-BIS(1-ADAMANTYL)IMIDAZOL-2-YLIDENE

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Batch No.PackageAvailabilityInquiry
Batchno.20260404 250mg Out of stock Inquiry
  • Product code: starshine_CAS131042-77-8
  • Purity/Analytical Methods: >99.0%
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131042-77-8 / 1,3-bis(1-adamantyl)-2H-imidazole

Standard CAS: 131042-77-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
131042-77-8
Multi CAS
No
Molecular Formula
C23H34N2
Molecular Weight
338.500000
Exact Mass
338.272199
SMILES
C1C2CC3CC1CC(C2)(C3)N4CN(C=C4)C56CC7CC(C5)CC(C7)C6
InChI
InChI=1S/C23H34N2/c1-2-25(23-12-19-6-20(13-23)8-21(7-19)14-23)15-24(1)22-9-16-3-17(10-22)5-18(4-16)11-22/h1-2,16-21H,3-15H2
InChIKey
PLONOWACPBEYFD-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
25
Fraction Csp3
0.91
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
99.49
TPSA
6.48

LogP / Solubility

WLOGP
4.97
MLOGP
4.39
XLogP3
6
Consensus LogP
5.12
Log S (ESOL)
-4.94
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.92
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.23
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.26

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
10

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