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CAS 259886-49-2 CUCURBIT(5)URIL molecular structure lightbox
CAS RN: 259886-49-2

CUCURBIT(5)URIL

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5 package records2 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260530 100mg Out of stock Inquiry
Batchno.20250324 1g Out of stock Inquiry
Batchno.20250530 1g In stock Shanghai, Shandong, Chongqing Inquiry
Batchno.20260225 250mg Out of stock Inquiry
Batchno.20250130 250mg In stock Shanghai, Shandong Inquiry
  • Product code: starshine_CAS259886-49-2
  • Purity/Analytical Methods: >99.0%
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259886-49-2 / CUCURBIT(5)URIL

Standard CAS: 259886-49-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
259886-49-2
Multi CAS
No
Molecular Formula
C30H30N20O10
Molecular Weight
830.700000
Exact Mass
830.245377
SMILES
C1N2C3C4N(C2=O)CN5C6C7N(C5=O)CN8C9C2N(C8=O)CN5C8C%10N(C5=O)CN5C%11C(N1C5=O)N1CN3C(=O)N4CN6C(=O)N7CN9C(=O)N2CN8C(=O)N%10CN%11C1=O
InChI
InChI=1S/C30H30N20O10/c51-21-31-1-32-12-14-36(22(32)52)4-40-16-18-44(26(40)56)8-48-20-19-47(29(48)59)7-43-17-15-39(25(43)55)3-35(21)13-11(31)33-2-34(12)24(54)38(14)6-42(16)28(58)46(18)10-50(20)30(60)49(19)9-45(17)27(57)41(15)5-37(13)23(33)53/h11-20H,1-10H2
InChIKey
VKSVEHYLRGITRK-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
60
Fraction Csp3
0.67
H-bond acceptors
10
Molar refractivity
177.29
TPSA
235.5

LogP / Solubility

WLOGP
-4.72
MLOGP
-4.08
XLogP3
-5.7
Consensus LogP
-4.83
Log S (ESOL)
-2.02
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.96
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-1.14
Class (SILICOS-IT)
Soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-11.14

Drug-likeness / Medicinal Chemistry

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

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