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CAS 2125702-80-7 GSFIWDGFHNAUFU-UHFFFAOYSA-N molecular structure lightbox
CAS RN: 2125702-80-7

GSFIWDGFHNAUFU-UHFFFAOYSA-N

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250207 200mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS2125702-80-7
  • Purity/Analytical Methods: >99.0%
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2125702-80-7 / ethyl (1R,2R,3S,4R,5S)-4-acetamido-5-amino-2-azido-3-pentan-3-yloxycyclohexane-1-carboxylate

Standard CAS: 2125702-80-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2125702-80-7
Multi CAS
No
Molecular Formula
C16H29N5O4
Molecular Weight
355.430000
Exact Mass
355.221954
SMILES
CCC(CC)O[C@H]1[C@@H]([C@H](C[C@H]([C@H]1N=[N+]=[N-])C(=O)OCC)N)NC(=O)C
InChI
InChI=1S/C16H29N5O4/c1-5-10(6-2)25-15-13(20-21-18)11(16(23)24-7-3)8-12(17)14(15)19-9(4)22/h10-15H,5-8,17H2,1-4H3,(H,19,22)/t11-,12+,13-,14-,15-/m1/s1
InChIKey
GSFIWDGFHNAUFU-XLWJZTARSA-N

Computed Properties

Structural Parameters

Heavy atom count
25
Fraction Csp3
0.88
Rotatable bonds
8
H-bond acceptors
6
H-bond donors
2
Molar refractivity
92.5
TPSA
139.41

LogP / Solubility

WLOGP
1.65
MLOGP
1.47
XLogP3
1.8
Consensus LogP
1.64
Log S (ESOL)
-2.56
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.67
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.3
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
Low
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)
-3.71

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
No
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5

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