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CAS 250612-42-1 Cyclic Arg-Gly-Asp-D-Tyr-Lys molecular structure lightbox
CAS RN: 250612-42-1

Cyclic Arg-Gly-Asp-D-Tyr-Lys

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  • Product code: starshine_CAS250612-42-1
  • Purity/Analytical Methods: >99.0%
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250612-42-1 / 2-[(2S,5R,8S,11S)-8-(4-aminobutyl)-11-[3-(diaminomethylideneamino)propyl]-5-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid;fluoroform;formic acid;2,2,2-trifluoroacetic acid

Standard CAS: 250612-42-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
250612-42-1
Multi CAS
No
Molecular Formula
C31H45F6N9O12
Molecular Weight
849.700000
Exact Mass
849.309187
SMILES
C1C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CCCN=C(N)N)CCCCN)CC2=CC=C(C=C2)O)CC(=O)O.C(=O)O.C(F)(F)F.C(=O)(C(F)(F)F)O
InChI
InChI=1S/C27H41N9O8.2C2HF3O2/c28-10-2-1-4-18-24(42)34-17(5-3-11-31-27(29)30)23(41)32-14-21(38)33-20(13-22(39)40)26(44)36-19(25(43)35-18)12-15-6-8-16(37)9-7-15;2*3-2(4,5)1(6)7/h6-9,17-20,37H,1-5,10-14,28H2,(H,32,41)(H,33,38)(H,34,42)(H,35,43)(H,36,44)(H,39,40)(H4,29,30,31);2*(H,6,7)/t17-,18-,19+,20-;;/m0../s1
InChIKey
CDDUWKKOPQABPG-TVSMIREGSA-N

Computed Properties

Structural Parameters

Heavy atom count
58
Aromatic heavy atom count
6
Fraction Csp3
0.52
Rotatable bonds
12
H-bond acceptors
11
H-bond donors
12
Molar refractivity
187.11
TPSA
368.05

LogP / Solubility

WLOGP
-1.83
MLOGP
-1.53
XLogP3
-1.83
Consensus LogP
-1.73
Log S (ESOL)
-3.24
Class (ESOL)
Poorly soluble
Log S (Ali)
-5.21
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.11
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-9.2

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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