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CAS 80049-85-0 SUC-GLY-PRO-AMC molecular structure lightbox
CAS RN: 80049-85-0

SUC-GLY-PRO-AMC

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  • Product code: starshine_CAS80049-85-0
  • Purity/Analytical Methods: >99.0%
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80049-85-0 / 4-[(2-aminoacetyl)-[(2S)-1-(4-methyl-2-oxochromen-7-yl)pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid

Standard CAS: 80049-85-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
80049-85-0
Multi CAS
Yes
Molecular Formula
C21H23N3O7
Molecular Weight
429.400000
Exact Mass
429.153600
InChI
InChI=1S/C21H23N3O7/c1-12-9-20(29)31-16-10-13(4-5-14(12)16)23-21(30)15-3-2-8-24(15)18(26)11-22-17(25)6-7-19(27)28/h4-5,9-10,15H,2-3,6-8,11H2,1H3,(H,22,25)(H,23,30)(H,27,28)/t15-/m0/s1
InChIKey
NKEPCOOQNLGSLJ-HNNXBMFYSA-N

Computed Properties

Structural Parameters

Heavy atom count
31
Aromatic heavy atom count
10
Fraction Csp3
0.38
Rotatable bonds
6
H-bond acceptors
8
H-bond donors
2
Molar refractivity
110.37
TPSA
151.22

LogP / Solubility

WLOGP
0.78
MLOGP
0.71
XLogP3
-2.2
Consensus LogP
-0.24
Log S (ESOL)
-2.83
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.64
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.81
Class (SILICOS-IT)
Poorly 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)
-4.79

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3

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