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CAS 480452-36-6 EthanediaMide iMpurity D molecular structure lightbox
CAS RN: 480452-36-6

EthanediaMide iMpurity D

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4 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260126 100mg Out of stock Inquiry
Batchno.20250610 10mg In stock Shanghai Inquiry
Batchno.20250823 25mg Out of stock Inquiry
Batchno.20260118 50mg Out of stock Inquiry
  • Product code: starshine_CAS480452-36-6
  • Purity/Analytical Methods: >99.0%
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480452-36-6 / tert-butyl N-[(1R,2S,5S)-2-[[2-[(5-chloro-2-pyridinyl)amino]-2-oxoacetyl]amino]-5-(dimethylcarbamoyl)cyclohexyl]carbamate

Standard CAS: 480452-36-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
480452-36-6
Multi CAS
Yes
Molecular Formula
C21H30CLN5O5
Molecular Weight
467.900000
Exact Mass
467.193547
InChI
InChI=1S/C21H30ClN5O5/c1-21(2,3)32-20(31)25-15-10-12(19(30)27(4)5)6-8-14(15)24-17(28)18(29)26-16-9-7-13(22)11-23-16/h7,9,11-12,14-15H,6,8,10H2,1-5H3,(H,24,28)(H,25,31)(H,23,26,29)/t12-,14-,15+/m0/s1
InChIKey
YJDLJNAWLBVIRF-AEGPPILISA-N

Computed Properties

Structural Parameters

Heavy atom count
32
Aromatic heavy atom count
6
Fraction Csp3
0.57
Rotatable bonds
4
H-bond acceptors
6
H-bond donors
3
Molar refractivity
119
TPSA
129.73

LogP / Solubility

WLOGP
1.94
MLOGP
1.74
XLogP3
1.8
Consensus LogP
1.83
Log S (ESOL)
-3.84
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.8
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.79
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
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)
-4.2

Drug-likeness / Medicinal Chemistry

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

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