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CAS 1807353-31-6 Dios-Arg (trifluoroacetate salt) molecular structure lightbox
CAS RN: 1807353-31-6

Dios-Arg (trifluoroacetate salt)

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Batchno.20260519 1mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1807353-31-6
  • Purity/Analytical Methods: >99.0%
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1807353-31-6 / [(4S)-4-azaniumyl-5-oxo-5-[[6-oxo-6-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxyhexyl]amino]pentyl]-(diaminomethylidene)azanium;bis(2,2,2-trifluoroacetate)

Standard CAS: 1807353-31-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1807353-31-6
Multi CAS
No
Molecular Formula
C43H67F6N5O9
Molecular Weight
912.000000
Exact Mass
911.484298
SMILES
C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)OC(=O)CCCCCNC(=O)[C@H](CCC[NH+]=C(N)N)[NH3+])C)C)C)OC1.C(=O)(C(F)(F)F)[O-].C(=O)(C(F)(F)F)[O-]
InChI
InChI=1S/C39H65N5O5.2C2HF3O2/c1-24-13-18-39(47-23-24)25(2)34-32(49-39)22-30-28-12-11-26-21-27(14-16-37(26,3)29(28)15-17-38(30,34)4)48-33(45)10-6-5-7-19-43-35(46)31(40)9-8-20-44-36(41)42;2*3-2(4,5)1(6)7/h11,24-25,27-32,34H,5-10,12-23,40H2,1-4H3,(H,43,46)(H4,41,42,44);2*(H,6,7)/t24-,25+,27+,28-,29+,30+,31+,32+,34+,37+,38+,39-;;/m1../s1
InChIKey
BUBYULRFSQOIII-XWXJGKJWSA-N

Computed Properties

Structural Parameters

Heavy atom count
63
Fraction Csp3
0.84
Rotatable bonds
12
H-bond acceptors
9
H-bond donors
5
Molar refractivity
210.3
TPSA
247.77

LogP / Solubility

WLOGP
1.28
MLOGP
1.21
XLogP3
1.28
Consensus LogP
1.26
Log S (ESOL)
-5.51
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.97
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.09
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-7.37

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
10

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