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CAS 26612-48-6 caulerpin molecular structure lightbox
CAS RN: 26612-48-6

caulerpin

  • Product code: SSC-124661
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 0.25g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 26612-48-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Beijing Inquiry

26612-48-6 / dimethyl (1Z,3Z,12Z,14Z)-11,22-diazapentacyclo[13.7.0.04,12.05,10.016,21]docosa-1,3,5,7,9,12,14,16,18,20-decaene-2,13-dicarboxylate

Standard CAS: 26612-48-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
26612-48-6
Multi CAS
No
Molecular Formula
C24H18N2O4
Molecular Weight
398.400000
Exact Mass
398.126657
SMILES
COC(=O)/C/1=C/2\NC3=CC=CC=C3\C2=C\C(=C/4\NC5=CC=CC=C5\C4=C1)\C(=O)OC
InChI
InChI=1S/C24H18N2O4/c1-29-23(27)17-11-15-13-7-3-6-10-20(13)26-22(15)18(24(28)30-2)12-16-14-8-4-5-9-19(14)25-21(16)17/h3-12,25-26H,1-2H3/b15-11?,16-12?,17-11+,18-12+,21-17?,22-18?
InChIKey
PVWALMHWUOWPPA-RPLHEXBESA-N

Computed Properties

Structural Parameters

Heavy atom count
30
Aromatic heavy atom count
18
Fraction Csp3
0.08
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
2
Molar refractivity
114.88
TPSA
84.18

LogP / Solubility

WLOGP
0.57
MLOGP
0.53
XLogP3
4.6
Consensus LogP
1.9
Log S (ESOL)
-2.98
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.24
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-2.96
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
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)
-4.74

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5

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