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CAS 210829-30-4 CP-4126 (LVT derivative of Gemcitabine) molecular structure lightbox
CAS RN: 210829-30-4

CP-4126 (LVT derivative of Gemcitabine)

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250504 5mg / 10mg Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS210829-30-4
  • Purity/Analytical Methods: >99.0%
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210829-30-4 / [(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl (E)-octadec-9-enoate

Standard CAS: 210829-30-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
210829-30-4
Multi CAS
No
Molecular Formula
C27H43F2N3O5
Molecular Weight
527.600000
Exact Mass
527.317078
SMILES
CCCCCCCC/C=C/CCCCCCCC(=O)OC[C@@H]1[C@H](C([C@@H](O1)N2C=CC(=NC2=O)N)(F)F)O
InChI
InChI=1S/C27H43F2N3O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(33)36-20-21-24(34)27(28,29)25(37-21)32-19-18-22(30)31-26(32)35/h9-10,18-19,21,24-25,34H,2-8,11-17,20H2,1H3,(H2,30,31,35)/b10-9+/t21-,24-,25-/m1/s1
InChIKey
HESSNRGIEVBPRB-QDDPNBLJSA-N

Computed Properties

Structural Parameters

Heavy atom count
37
Aromatic heavy atom count
6
Fraction Csp3
0.74
Rotatable bonds
18
H-bond acceptors
8
H-bond donors
2
Molar refractivity
138.18
TPSA
116.67

LogP / Solubility

WLOGP
5.3
MLOGP
4.7
XLogP3
6.2
Consensus LogP
5.4
Log S (ESOL)
-5.38
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.71
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.65
Class (SILICOS-IT)
Insoluble

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
Yes
Log Kp (skin permeation)
-2.18

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
Yes
Muegge
No
Bioavailability score
0.56
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5.5

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