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CAS 20930-58-9 histidylproline molecular structure lightbox
CAS RN: 20930-58-9

histidylproline

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250928 5mg / 10mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS20930-58-9
  • Purity/Analytical Methods: >99.0%
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20930-58-9 / (2S)-1-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carboxylic acid

Standard CAS: 20930-58-9 Multi CAS: No
Basic Information Physical Properties Computed Properties

Basic Information

CAS
20930-58-9
Multi CAS
No
Molecular Formula
C11H16N4O3
Molecular Weight
252.270000
Exact Mass
252.122240
SMILES
C1C[C@H](N(C1)C(=O)[C@H](CC2=CN=CN2)N)C(=O)O
InChI
InChI=1S/C11H16N4O3/c12-8(4-7-5-13-6-14-7)10(16)15-3-1-2-9(15)11(17)18/h5-6,8-9H,1-4,12H2,(H,13,14)(H,17,18)/t8-,9-/m0/s1
InChIKey
LNCFUHAPNTYMJB-IUCAKERBSA-N

Physical Properties

Physical Description
Solid
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
5
Fraction Csp3
0.55
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
3
Molar refractivity
62.64
TPSA
112.31

LogP / Solubility

WLOGP
-0.64
MLOGP
-0.56
XLogP3
-2.9
Consensus LogP
-1.37
Log S (ESOL)
-0.94
Class (ESOL)
Very soluble
Log S (Ali)
-1.16
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.24
Class (SILICOS-IT)
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)
-4.72

Drug-likeness / Medicinal Chemistry

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

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