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CAS 1312366-93-0 CpODA molecular structure lightbox
CAS RN: 1312366-93-0

CpODA

  • Product code: SSC-037971
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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: 5g
  • 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 1312366-93-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ＞95% 0 Out of Stock Hong Kong Inquiry

1312366-93-0 / CpODA

Standard CAS: 1312366-93-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1312366-93-0
Multi CAS
No
Molecular Formula
C21H20O7
Molecular Weight
384.400000
Exact Mass
384.120903
SMILES
C1CC2(CC3CC2C4C3C(=O)OC4=O)C(=O)C15CC6CC5C7C6C(=O)OC7=O
InChI
InChI=1S/C21H20O7/c22-15-11-7-3-9(13(11)17(24)27-15)20(5-7)1-2-21(19(20)26)6-8-4-10(21)14-12(8)16(23)28-18(14)25/h7-14H,1-6H2
InChIKey
OVASAEXSPYGGES-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
28
Fraction Csp3
0.76
H-bond acceptors
7
Molar refractivity
87.69
TPSA
103.81

LogP / Solubility

WLOGP
1.03
MLOGP
0.93
XLogP3
0.8
Consensus LogP
0.92
Log S (ESOL)
-2.87
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.46
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.02
Class (SILICOS-IT)
Poorly 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)
-4.33

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
10

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