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CAS 2065228-59-1 Carmichaenine A molecular structure lightbox
CAS RN: 2065228-59-1

Carmichaenine A

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250415 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS2065228-59-1
  • Purity/Analytical Methods: >99.0%
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2065228-59-1 / [11-ethyl-4,16-dihydroxy-6,18-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-8-yl] benzoate

Standard CAS: 2065228-59-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2065228-59-1
Multi CAS
No
Molecular Formula
C31H43NO7
Molecular Weight
541.700000
Exact Mass
541.303953
SMILES
CCN1CC2(CCC(C34C2C(C(C31)C5(CC(C6CC4C5C6O)OC)OC(=O)C7=CC=CC=C7)OC)O)COC
InChI
InChI=1S/C31H43NO7/c1-5-32-15-29(16-36-2)12-11-21(33)31-19-13-18-20(37-3)14-30(22(19)24(18)34,23(27(31)32)25(38-4)26(29)31)39-28(35)17-9-7-6-8-10-17/h6-10,18-27,33-34H,5,11-16H2,1-4H3
InChIKey
BKAIYZAGPZZPPF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
39
Aromatic heavy atom count
6
Fraction Csp3
0.77
Rotatable bonds
7
H-bond acceptors
8
H-bond donors
2
Molar refractivity
141.89
TPSA
97.69

LogP / Solubility

WLOGP
2.37
MLOGP
2.12
XLogP3
2.2
Consensus LogP
2.23
Log S (ESOL)
-4.34
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.71
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.99
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.34

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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