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CAS 2065228-60-4 Carmichaenine B molecular structure lightbox
CAS RN: 2065228-60-4

Carmichaenine B

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250327 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS2065228-60-4
  • Purity/Analytical Methods: >99.0%
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2065228-60-4 / 11-ethyl-13-(hydroxymethyl)-6,18-dimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-2,4,8,16-tetrol

Standard CAS: 2065228-60-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2065228-60-4
Multi CAS
No
Molecular Formula
C23H37NO7
Molecular Weight
439.500000
Exact Mass
439.257003
SMILES
CCN1CC2(CCC(C34C2C(C(C31)C5(CC(C6CC4(C5C6O)O)OC)O)OC)O)CO
InChI
InChI=1S/C23H37NO7/c1-4-24-9-20(10-25)6-5-13(26)23-18(20)16(31-3)14(19(23)24)21(28)8-12(30-2)11-7-22(23,29)17(21)15(11)27/h11-19,25-29H,4-10H2,1-3H3
InChIKey
IVNCQHJFFGCDLK-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
31
Fraction Csp3
1
Rotatable bonds
4
H-bond acceptors
8
H-bond donors
5
Molar refractivity
108.92
TPSA
122.85

LogP / Solubility

WLOGP
-1.04
MLOGP
-0.88
XLogP3
-1.7
Consensus LogP
-1.21
Log S (ESOL)
-1.65
Class (ESOL)
Soluble
Log S (Ali)
-2.42
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.14
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-6.14

Drug-likeness / Medicinal Chemistry

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

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