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CAS 194154-40-0 Cbz-Valine ganciclovir molecular structure lightbox
CAS RN: 194154-40-0

Cbz-Valine ganciclovir

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250716 1g / 5g / 10g / 25g Confirm by inquiry Shanghai 5-7 business days Inquiry
  • Product code: starshine_CAS194154-40-0
  • Purity/Analytical Methods: >99.0%
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194154-40-0 / [2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-hydroxypropyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate

Standard CAS: 194154-40-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
194154-40-0
Multi CAS
No
Molecular Formula
C22H28N6O7
Molecular Weight
488.500000
Exact Mass
488.201947
SMILES
CC(C)[C@@H](C(=O)OCC(CO)OCN1C=NC2=C1N=C(NC2=O)N)NC(=O)OCC3=CC=CC=C3
InChI
InChI=1S/C22H28N6O7/c1-13(2)16(25-22(32)34-9-14-6-4-3-5-7-14)20(31)33-10-15(8-29)35-12-28-11-24-17-18(28)26-21(23)27-19(17)30/h3-7,11,13,15-16,29H,8-10,12H2,1-2H3,(H,25,32)(H3,23,26,27,30)/t15?,16-/m0/s1
InChIKey
UMWCZUCRFYVVAW-LYKKTTPLSA-N

Computed Properties

Structural Parameters

Heavy atom count
35
Aromatic heavy atom count
15
Fraction Csp3
0.41
Rotatable bonds
11
H-bond acceptors
11
H-bond donors
4
Molar refractivity
123.87
TPSA
183.68

LogP / Solubility

WLOGP
0.53
MLOGP
0.5
XLogP3
0.6
Consensus LogP
0.54
Log S (ESOL)
-2.79
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.95
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.6
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.32

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5

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