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CAS 157009-81-9 GPRP (acetate) molecular structure lightbox
CAS RN: 157009-81-9

GPRP (acetate)

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250206 1mg / 5mg / 25mg / 100mg / 500mg Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS157009-81-9
  • Purity/Analytical Methods: >99.0%
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157009-81-9 / acetic acid;(2S)-1-[(2S)-2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxylic acid

Standard CAS: 157009-81-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
157009-81-9
Multi CAS
No
Molecular Formula
C20H35N7O7
Molecular Weight
485.500000
Exact Mass
485.259796
SMILES
CC(=O)O.C1C[C@H](N(C1)C(=O)CN)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N2CCC[C@H]2C(=O)O
InChI
InChI=1S/C18H31N7O5.C2H4O2/c19-10-14(26)24-8-2-5-12(24)15(27)23-11(4-1-7-22-18(20)21)16(28)25-9-3-6-13(25)17(29)30;1-2(3)4/h11-13H,1-10,19H2,(H,23,27)(H,29,30)(H4,20,21,22);1H3,(H,3,4)/t11-,12-,13-;/m0./s1
InChIKey
ZYTSTPIIKNCGRE-QKWXXBCPSA-N

Computed Properties

Structural Parameters

Heavy atom count
34
Fraction Csp3
0.7
Rotatable bonds
9
H-bond acceptors
7
H-bond donors
6
Molar refractivity
121.31
TPSA
234.74

LogP / Solubility

WLOGP
-2.36
MLOGP
-2.04
XLogP3
-2.36
Consensus LogP
-2.25
Log S (ESOL)
-0.77
Class (ESOL)
Very soluble
Log S (Ali)
-1.84
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.94
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)
-7.36

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

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