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CAS 70996-06-4 GLUTARYL-GLY-GLY-PHE-AMC molecular structure lightbox
CAS RN: 70996-06-4

GLUTARYL-GLY-GLY-PHE-AMC

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250121 5mg / 25mg Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS70996-06-4
  • Purity/Analytical Methods: >99.0%
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70996-06-4 / 5-[[2-[[2-[[(2S)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid

Standard CAS: 70996-06-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
70996-06-4
Multi CAS
Yes
Molecular Formula
C28H30N4O8
Molecular Weight
550.600000
Exact Mass
550.206364
InChI
InChI=1S/C28H30N4O8/c1-17-12-27(38)40-22-14-19(10-11-20(17)22)31-28(39)21(13-18-6-3-2-4-7-18)32-25(35)16-30-24(34)15-29-23(33)8-5-9-26(36)37/h2-4,6-7,10-12,14,21H,5,8-9,13,15-16H2,1H3,(H,29,33)(H,30,34)(H,31,39)(H,32,35)(H,36,37)/t21-/m0/s1
InChIKey
BJFCLFHIPMBWDB-NRFANRHFSA-N

Computed Properties

Structural Parameters

Heavy atom count
40
Aromatic heavy atom count
16
Fraction Csp3
0.29
Rotatable bonds
13
H-bond acceptors
7
H-bond donors
5
Molar refractivity
145.43
TPSA
183.91

LogP / Solubility

WLOGP
1.25
MLOGP
1.15
XLogP3
0.8
Consensus LogP
1.07
Log S (ESOL)
-3.48
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.98
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.84
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.19

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4.5

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