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CAS 29559-44-2 1,3-Diadamantan-1-ylurea molecular structure lightbox
CAS RN: 29559-44-2

1,3-Diadamantan-1-ylurea

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260615 25mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS29559-44-2
  • Purity/Analytical Methods: >99.0%
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29559-44-2 / 1,3-bis(1-adamantyl)urea

Standard CAS: 29559-44-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
29559-44-2
Multi CAS
No
Molecular Formula
C21H32N2O
Molecular Weight
328.500000
Exact Mass
328.251464
InChI
InChI=1S/C21H32N2O/c24-19(22-20-7-13-1-14(8-20)3-15(2-13)9-20)23-21-10-16-4-17(11-21)6-18(5-16)12-21/h13-18H,1-12H2,(H2,22,23,24)
InChIKey
CHZFWQHXHXBIQH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
24
Fraction Csp3
0.95
Rotatable bonds
2
H-bond acceptors
1
H-bond donors
2
Molar refractivity
93.47
TPSA
41.13

LogP / Solubility

WLOGP
4.22
MLOGP
3.73
XLogP3
4.7
Consensus LogP
4.22
Log S (ESOL)
-4.41
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.3
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.54
Class (SILICOS-IT)
Slightly soluble

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)
-1.73

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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