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CAS 202468-25-5 15N4, 99%) molecular structure lightbox
CAS RN: 202468-25-5

15N4, 99%)

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260222 1mg / 5mg Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS202468-25-5
  • Purity/Analytical Methods: >99.0%
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202468-25-5 / (2S)-2-(15N)azanyl-5-[bis(15N)(azanyl)(113C)methylideneamino](1,2,3,4,5-13C5)pentanoic acid;hydrochloride

Standard CAS: 202468-25-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
202468-25-5
Multi CAS
No
Molecular Formula
C6H15ClN4O2
Molecular Weight
220.590000
Exact Mass
220.096622
SMILES
[13CH2]([13CH2][13C@@H]([13C](=O)O)[15NH2])[13CH2][15N]=[13C]([15NH2])[15NH2].Cl
InChI
InChI=1S/C6H14N4O2.ClH/c7-4(5(11)12)2-1-3-10-6(8)9;/h4H,1-3,7H2,(H,11,12)(H4,8,9,10);1H/t4-;/m0./s1/i1+1,2+1,3+1,4+1,5+1,6+1,7+1,8+1,9+1,10+1;
InChIKey
KWTQSFXGGICVPE-YAUSPDTOSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Fraction Csp3
0.67
Rotatable bonds
5
H-bond acceptors
3
H-bond donors
4
Molar refractivity
52.77
TPSA
127.72

LogP / Solubility

WLOGP
-1.13
MLOGP
-0.99
XLogP3
-1.13
Consensus LogP
-1.08
Log S (ESOL)
-0.11
Class (ESOL)
Very soluble
Log S (Ali)
-0.47
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.69
Class (SILICOS-IT)
Very soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.8

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2

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