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CAS 956483-03-7 Valnivudine molecular structure lightbox
CAS RN: 956483-03-7

Valnivudine

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260509 1mg / 5mg / 10mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS956483-03-7
  • Purity/Analytical Methods: >99.0%
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956483-03-7 / [(2R,3S,5R)-3-hydroxy-5-[2-oxo-6-(4-pentylphenyl)furo[2,3-d]pyrimidin-3-yl]oxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate;hydrochloride

Standard CAS: 956483-03-7 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
956483-03-7
Multi CAS
Yes
Molecular Formula
C27H36CLN3O6
Molecular Weight
534.000000
Exact Mass
533.229264
InChI
InChI=1S/C27H35N3O6.ClH/c1-4-5-6-7-17-8-10-18(11-9-17)21-12-19-14-30(27(33)29-25(19)36-21)23-13-20(31)22(35-23)15-34-26(32)24(28)16(2)3;/h8-12,14,16,20,22-24,31H,4-7,13,15,28H2,1-3H3;1H/t20-,22+,23+,24-;/m0./s1
InChIKey
CAHTYTZOAVUCIU-ZMQZINMSSA-N

Computed Properties

Structural Parameters

Heavy atom count
37
Aromatic heavy atom count
15
Fraction Csp3
0.52
Rotatable bonds
10
H-bond acceptors
9
H-bond donors
2
Molar refractivity
142.49
TPSA
129.81

LogP / Solubility

WLOGP
3.99
MLOGP
3.55
XLogP3
3.99
Consensus LogP
3.84
Log S (ESOL)
-5.3
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.82
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.64
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
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)
-3.15

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
6.5

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