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CAS 95837-47-1 cypate molecular structure lightbox
CAS RN: 95837-47-1

cypate

  • Product code: SSC-211502
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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: 0.1g
  • 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 95837-47-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥95% 0 Out of Stock Hong Kong Inquiry

95837-47-1 / 3-[(2E)-2-[(2E,4E,6E)-7-[3-(2-carboxyethyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethylbenzo[e]indol-3-yl]propanoate

Standard CAS: 95837-47-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
95837-47-1
Multi CAS
Yes
Molecular Formula
C41H40N2O4
Molecular Weight
624.800000
Exact Mass
624.298808
InChI
InChI=1S/C41H40N2O4/c1-40(2)34(42(26-24-36(44)45)32-22-20-28-14-10-12-16-30(28)38(32)40)18-8-6-5-7-9-19-35-41(3,4)39-31-17-13-11-15-29(31)21-23-33(39)43(35)27-25-37(46)47/h5-23H,24-27H2,1-4H3,(H-,44,45,46,47)
InChIKey
WKEOTLJATWJLPG-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
47
Aromatic heavy atom count
20
Fraction Csp3
0.24
Rotatable bonds
10
H-bond acceptors
4
H-bond donors
1
Molar refractivity
188.47
TPSA
83.68

LogP / Solubility

WLOGP
7.33
MLOGP
6.51
XLogP3
9
Consensus LogP
7.61
Log S (ESOL)
-7.99
Class (ESOL)
Insoluble
Log S (Ali)
-9.98
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-11.01
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.32

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5.5

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