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CAS 852155-81-8 HAEGT molecular structure lightbox
CAS RN: 852155-81-8

HAEGT

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3 package records0 with current stock1 grade group
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Batchno.20260522 10mg Out of stock Inquiry
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  • Product code: starshine_CAS852155-81-8
  • Purity/Analytical Methods: >99.0%
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852155-81-8 / (4S)-4-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]amino]-5-[[2-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid

Standard CAS: 852155-81-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
852155-81-8
Multi CAS
Yes
Molecular Formula
C20H31N7O9
Molecular Weight
513.500000
Exact Mass
513.218326
InChI
InChI=1S/C20H31N7O9/c1-9(25-18(33)12(21)5-11-6-22-8-24-11)17(32)26-13(3-4-15(30)31)19(34)23-7-14(29)27-16(10(2)28)20(35)36/h6,8-10,12-13,16,28H,3-5,7,21H2,1-2H3,(H,22,24)(H,23,34)(H,25,33)(H,26,32)(H,27,29)(H,30,31)(H,35,36)/t9-,10+,12-,13-,16-/m0/s1
InChIKey
LUWRDKLVTXFZFK-AWCHJOLGSA-N

Computed Properties

Structural Parameters

Heavy atom count
36
Aromatic heavy atom count
5
Fraction Csp3
0.55
Rotatable bonds
15
H-bond acceptors
9
H-bond donors
9
Molar refractivity
120.93
TPSA
265.93

LogP / Solubility

WLOGP
-3.8
MLOGP
-3.31
XLogP3
-5.8
Consensus LogP
-4.3
Log S (ESOL)
0.26
Class (ESOL)
Highly soluble
Log S (Ali)
-1.03
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.64
Class (SILICOS-IT)
Soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-8.55

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
6.5

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