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CAS 28575-34-0 ACETYL-PEPSTATIN molecular structure lightbox
CAS RN: 28575-34-0

ACETYL-PEPSTATIN

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4 package records4 with current stock1 grade group
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Batchno.20260104 100mg In stock Inquiry
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  • Product code: starshine_CAS28575-34-0
  • Purity/Analytical Methods: >99.0%
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28575-34-0 / 4-[2-[[4-[[2-[(2-acetamido-3-methylbutanoyl)amino]-3-methylbutanoyl]amino]-3-hydroxy-6-methylheptanoyl]amino]propanoylamino]-3-hydroxy-6-methylheptanoic acid

Standard CAS: 28575-34-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
28575-34-0
Multi CAS
Yes
Molecular Formula
C31H57N5O9
Molecular Weight
643.800000
Exact Mass
643.415628
InChI
InChI=1S/C31H57N5O9/c1-15(2)11-21(35-30(44)28(18(7)8)36-31(45)27(17(5)6)33-20(10)37)23(38)13-25(40)32-19(9)29(43)34-22(12-16(3)4)24(39)14-26(41)42/h15-19,21-24,27-28,38-39H,11-14H2,1-10H3,(H,32,40)(H,33,37)(H,34,43)(H,35,44)(H,36,45)(H,41,42)
InChIKey
WKYBEGDEGRCZNF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
45
Fraction Csp3
0.81
Rotatable bonds
20
H-bond acceptors
8
H-bond donors
8
Molar refractivity
168.47
TPSA
223.26

LogP / Solubility

WLOGP
0.44
MLOGP
0.44
XLogP3
1.7
Consensus LogP
0.86
Log S (ESOL)
-2.79
Class (ESOL)
Moderately soluble
Log S (Ali)
-5.16
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.61
Class (SILICOS-IT)
Insoluble

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)
-6.33

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
7.5

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