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CAS 21438-60-8 H-HIS-SER-OH molecular structure lightbox
CAS RN: 21438-60-8

H-HIS-SER-OH

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250426 25mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS21438-60-8
  • Purity/Analytical Methods: >99.0%
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21438-60-8 / (2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoic acid

Standard CAS: 21438-60-8 Multi CAS: No
Basic Information Physical Properties Computed Properties

Basic Information

CAS
21438-60-8
Multi CAS
No
Molecular Formula
C9H14N4O4
Molecular Weight
242.230000
Exact Mass
242.101505
SMILES
C1=C(NC=N1)C[C@@H](C(=O)N[C@@H](CO)C(=O)O)N
InChI
InChI=1S/C9H14N4O4/c10-6(1-5-2-11-4-12-5)8(15)13-7(3-14)9(16)17/h2,4,6-7,14H,1,3,10H2,(H,11,12)(H,13,15)(H,16,17)/t6-,7-/m0/s1
InChIKey
KRBMQYPTDYSENE-BQBZGAKWSA-N

Physical Properties

Physical Description
Solid
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
5
Fraction Csp3
0.44
Rotatable bonds
6
H-bond acceptors
5
H-bond donors
5
Molar refractivity
56.92
TPSA
141.33

LogP / Solubility

WLOGP
-2.16
MLOGP
-1.89
XLogP3
-4.5
Consensus LogP
-2.85
Log S (ESOL)
0.2
Class (ESOL)
Highly soluble
Log S (Ali)
0.01
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
-0.16
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)
-5.73

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5

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