CAS RN: 379270-38-9

Tenofovir alafenamide fumarate

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  • Product code: starshine_CAS379270-38-9
  • Purity/Analytical Methods: >99.0%
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379270-38-9 / (E)-but-2-enedioic acid;propan-2-yl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenoxyphosphoryl]amino]propanoate

Standard CAS: 379270-38-9 Multi CAS: Yes

Basic Information

CAS
379270-38-9
Multi CAS
Yes
Molecular Formula
C25H33N6O9P
Molecular Weight
592.500000
Exact Mass
592.204664
InChI
InChI=1S/C21H29N6O5P.C4H4O4/c1-14(2)31-21(28)16(4)26-33(29,32-17-8-6-5-7-9-17)13-30-15(3)10-27-12-25-18-19(22)23-11-24-20(18)27;5-3(6)1-2-4(7)8/h5-9,11-12,14-16H,10,13H2,1-4H3,(H,26,29)(H2,22,23,24);1-2H,(H,5,6)(H,7,8)/b;2-1+/t15-,16+,33+;/m1./s1
InChIKey
MEJAFWXKUKMUIR-FHPNUNMMSA-N

Computed Properties

Structural Parameters

Heavy atom count
41
Aromatic heavy atom count
15
Fraction Csp3
0.36
Rotatable bonds
13
H-bond acceptors
12
H-bond donors
4
Molar refractivity
148.06
TPSA
218.08

LogP / Solubility

WLOGP
2.68
MLOGP
2.41
XLogP3
2.68
Consensus LogP
2.59
Log S (ESOL)
-4.62
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.36
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.3
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)
-4.43

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
5.5

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