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CAS 625095-61-6 Pradefovir molecular structure lightbox
CAS RN: 625095-61-6

Pradefovir

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251118 5mg / 10mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS625095-61-6
  • Purity/Analytical Methods: >99.0%
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625095-61-6 / 9-[2-[[(4S)-4-(3-chlorophenyl)-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl]methoxy]ethyl]purin-6-amine;methanesulfonic acid

Standard CAS: 625095-61-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
625095-61-6
Multi CAS
Yes
Molecular Formula
C18H23CLN5O7PS
Molecular Weight
519.900000
Exact Mass
519.074434
InChI
InChI=1S/C17H19ClN5O4P.CH4O3S/c18-13-3-1-2-12(8-13)14-4-6-26-28(24,27-14)11-25-7-5-23-10-22-15-16(19)20-9-21-17(15)23;1-5(2,3)4/h1-3,8-10,14H,4-7,11H2,(H2,19,20,21);1H3,(H,2,3,4)/t14-,28+;/m0./s1
InChIKey
JXQUAHHUSMJUFV-HZPZRMRQSA-N

Computed Properties

Structural Parameters

Heavy atom count
33
Aromatic heavy atom count
15
Fraction Csp3
0.39
Rotatable bonds
6
H-bond acceptors
11
H-bond donors
2
Molar refractivity
121.48
TPSA
168.75

LogP / Solubility

WLOGP
2.91
MLOGP
2.6
XLogP3
2.91
Consensus LogP
2.81
Log S (ESOL)
-4.84
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.93
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.18
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)
-3.82

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
4

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