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CAS 204255-06-1 ETHYL (3R,4R,5S)-4-ACETAMIDO-5-AZIDO-3-(1-ETHYLPROPOXY)CYCLOHEX-1-ENE-1-CARBOXYLATE molecular structure lightbox
CAS RN: 204255-06-1

ETHYL (3R,4R,5S)-4-ACETAMIDO-5-AZIDO-3-(1-ETHYLPROPOXY)CYCLOHEX-1-ENE-1-CARBOXYLATE

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260306 100mg / 250mg / 1g / 5g / 25g / 100g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS204255-06-1
  • Purity/Analytical Methods: >99.0%
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204255-06-1 / ethyl (3R,4R,5S)-4-acetamido-5-azido-3-pentan-3-yloxycyclohexene-1-carboxylate

Standard CAS: 204255-06-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
204255-06-1
Multi CAS
No
Molecular Formula
C16H26N4O4
Molecular Weight
338.400000
Exact Mass
338.195405
SMILES
CCC(CC)O[C@@H]1C=C(C[C@@H]([C@H]1NC(=O)C)N=[N+]=[N-])C(=O)OCC
InChI
InChI=1S/C16H26N4O4/c1-5-12(6-2)24-14-9-11(16(22)23-7-3)8-13(19-20-17)15(14)18-10(4)21/h9,12-15H,5-8H2,1-4H3,(H,18,21)/t13-,14+,15+/m0/s1
InChIKey
MPTCBJSPQVJIPZ-RRFJBIMHSA-N

Computed Properties

Structural Parameters

Heavy atom count
24
Fraction Csp3
0.75
Rotatable bonds
8
H-bond acceptors
5
H-bond donors
1
Molar refractivity
89.11
TPSA
113.39

LogP / Solubility

WLOGP
2.64
MLOGP
2.34
XLogP3
2.9
Consensus LogP
2.63
Log S (ESOL)
-3.07
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.24
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.01
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.91

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4

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