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CAS 289712-99-8 FLUORESCEIN-DT CEP molecular structure lightbox
CAS RN: 289712-99-8

FLUORESCEIN-DT CEP

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Batchno.20260618 50mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS289712-99-8
  • Purity/Analytical Methods: >99.0%
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289712-99-8 / [6-[6-[[(E)-3-[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enoyl]amino]hexylcarbamoyl]-6'-(2,2-dimethylpropanoyloxy)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate

Standard CAS: 289712-99-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
289712-99-8
Multi CAS
Yes
Molecular Formula
C79H89N6O17P
Molecular Weight
1425.600000
Exact Mass
1424.602182
InChI
InChI=1S/C79H89N6O17P/c1-49(2)85(50(3)4)103(96-42-20-39-80)102-66-46-69(100-67(66)48-95-78(53-21-16-15-17-22-53,54-25-29-56(93-11)30-26-54)55-27-31-57(94-12)32-28-55)84-47-52(71(88)83-75(84)92)24-38-68(86)81-40-18-13-14-19-41-82-70(87)51-23-35-60-63(43-51)79(101-72(60)89)61-36-33-58(97-73(90)76(5,6)7)44-64(61)99-65-45-59(34-37-62(65)79)98-74(91)77(8,9)10/h15-17,21-38,43-45,47,49-50,66-67,69H,13-14,18-20,40-42,46,48H2,1-12H3,(H,81,86)(H,82,87)(H,83,88,92)/b38-24+/t66-,67+,69+,103?/m0/s1
InChIKey
CADOGPWQRZBAGJ-WTCNENMSSA-N

Computed Properties

Structural Parameters

Heavy atom count
103
Aromatic heavy atom count
42
Fraction Csp3
0.39
Rotatable bonds
29
H-bond acceptors
20
H-bond donors
3
Molar refractivity
385.92
TPSA
283.6

LogP / Solubility

WLOGP
13.1
MLOGP
11.68
XLogP3
11.9
Consensus LogP
12.23
Log S (ESOL)
-15.32
Class (ESOL)
Insoluble
Log S (Ali)
-20.71
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-23.28
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.11

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
10

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