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CAS 342631-41-8 Tenofovir Related Compound 1 molecular structure lightbox
CAS RN: 342631-41-8

Tenofovir Related Compound 1

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260126 25mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS342631-41-8
  • Purity/Analytical Methods: >99.0%
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342631-41-8 / 9-[(2R)-2-(diphenoxyphosphorylmethoxy)propyl]purin-6-amine

Standard CAS: 342631-41-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
342631-41-8
Multi CAS
Yes
Molecular Formula
C21H22N5O4P
Molecular Weight
439.400000
Exact Mass
439.140941
InChI
InChI=1S/C21H22N5O4P/c1-16(12-26-14-25-19-20(22)23-13-24-21(19)26)28-15-31(27,29-17-8-4-2-5-9-17)30-18-10-6-3-7-11-18/h2-11,13-14,16H,12,15H2,1H3,(H2,22,23,24)/t16-/m1/s1
InChIKey
XWTDSRIRFPGRAW-MRXNPFEDSA-N

Computed Properties

Structural Parameters

Heavy atom count
31
Aromatic heavy atom count
21
Fraction Csp3
0.19
Rotatable bonds
9
H-bond acceptors
9
H-bond donors
1
Molar refractivity
116.9
TPSA
114.38

LogP / Solubility

WLOGP
4.12
MLOGP
3.66
XLogP3
3.1
Consensus LogP
3.63
Log S (ESOL)
-5.07
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.14
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.02
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.47

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
3.5

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