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CAS 124832-31-1 Cbz-Valaciclovir molecular structure lightbox
CAS RN: 124832-31-1

Cbz-Valaciclovir

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260502 1g / 5g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS124832-31-1
  • Purity/Analytical Methods: >99.0%
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124832-31-1 / 2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate

Standard CAS: 124832-31-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
124832-31-1
Multi CAS
No
Molecular Formula
C21H26N6O6
Molecular Weight
458.500000
Exact Mass
458.191383
SMILES
CC(C)[C@@H](C(=O)OCCOCN1C=NC2=C1N=C(NC2=O)N)NC(=O)OCC3=CC=CC=C3
InChI
InChI=1S/C21H26N6O6/c1-13(2)15(24-21(30)33-10-14-6-4-3-5-7-14)19(29)32-9-8-31-12-27-11-23-16-17(27)25-20(22)26-18(16)28/h3-7,11,13,15H,8-10,12H2,1-2H3,(H,24,30)(H3,22,25,26,28)/t15-/m0/s1
InChIKey
ZQSUAJRZJTUOEA-HNNXBMFYSA-N

Computed Properties

Structural Parameters

Heavy atom count
33
Aromatic heavy atom count
15
Fraction Csp3
0.38
Rotatable bonds
10
H-bond acceptors
10
H-bond donors
3
Molar refractivity
117.86
TPSA
163.45

LogP / Solubility

WLOGP
1.17
MLOGP
1.06
XLogP3
1.3
Consensus LogP
1.18
Log S (ESOL)
-3.1
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.16
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.81
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.69

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3

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