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CAS 199807-33-5 Cyclo(Arg-Gly-Asp-D-Phe-Val) TFA molecular structure lightbox
CAS RN: 199807-33-5

Cyclo(Arg-Gly-Asp-D-Phe-Val) TFA

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251206 1mg / 5mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS199807-33-5
  • Purity/Analytical Methods: >99.0%
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199807-33-5 / 2-[(2S,5R,8S,11S)-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-8-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid;2,2,2-trifluoroacetic acid

Standard CAS: 199807-33-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
199807-33-5
Multi CAS
No
Molecular Formula
C28H39F3N8O9
Molecular Weight
688.700000
Exact Mass
688.279209
SMILES
CC(C)[C@H]1C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](C(=O)N1)CC2=CC=CC=C2)CC(=O)O)CCCN=C(N)N.C(=O)(C(F)(F)F)O
InChI
InChI=1S/C26H38N8O7.C2HF3O2/c1-14(2)21-25(41)32-16(9-6-10-29-26(27)28)22(38)30-13-19(35)31-18(12-20(36)37)23(39)33-17(24(40)34-21)11-15-7-4-3-5-8-15;3-2(4,5)1(6)7/h3-5,7-8,14,16-18,21H,6,9-13H2,1-2H3,(H,30,38)(H,31,35)(H,32,41)(H,33,39)(H,34,40)(H,36,37)(H4,27,28,29);(H,6,7)/t16-,17+,18-,21-;/m0./s1
InChIKey
DEDCWVTYYHSZET-JDNDSRKHSA-N

Computed Properties

Structural Parameters

Heavy atom count
48
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
9
H-bond acceptors
8
H-bond donors
9
Molar refractivity
161.57
TPSA
284.5

LogP / Solubility

WLOGP
-1.88
MLOGP
-1.6
XLogP3
-1.88
Consensus LogP
-1.79
Log S (ESOL)
-2.42
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.85
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.65
Class (SILICOS-IT)
Poorly 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)
-8.26

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
7.5

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