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CAS 2378808-45-6 Arg-Gly-Asp(TFA salt) molecular structure lightbox
CAS RN: 2378808-45-6

Arg-Gly-Asp(TFA salt)

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251205 50mg / 100mg / 250mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS2378808-45-6
  • Purity/Analytical Methods: >99.0%
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2378808-45-6 / 2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]butanedioic acid;2,2,2-trifluoroacetic acid

Standard CAS: 2378808-45-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2378808-45-6
Multi CAS
No
Molecular Formula
C14H23F3N6O8
Molecular Weight
460.360000
Exact Mass
460.152946
SMILES
C(CC(C(=O)NCC(=O)NC(CC(=O)O)C(=O)O)N)CN=C(N)N.C(=O)(C(F)(F)F)O
InChI
InChI=1S/C12H22N6O6.C2HF3O2/c13-6(2-1-3-16-12(14)15)10(22)17-5-8(19)18-7(11(23)24)4-9(20)21;3-2(4,5)1(6)7/h6-7H,1-5,13H2,(H,17,22)(H,18,19)(H,20,21)(H,23,24)(H4,14,15,16);(H,6,7)
InChIKey
FBPDETPEHPAQDC-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
31
Fraction Csp3
0.57
Rotatable bonds
11
H-bond acceptors
7
H-bond donors
8
Molar refractivity
96.41
TPSA
260.52

LogP / Solubility

WLOGP
-2.84
MLOGP
-2.47
XLogP3
-2.84
Consensus LogP
-2.72
Log S (ESOL)
-0.18
Class (ESOL)
Very soluble
Log S (Ali)
-1.29
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.62
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)
-7.54

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
3.5

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