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CAS 667430-81-1 PG 931 molecular structure lightbox
CAS RN: 667430-81-1

PG 931

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251113 1mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS667430-81-1
  • Purity/Analytical Methods: >99.0%
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667430-81-1 / (2S)-1-[(3S,11S,14S,17S,20R,23S)-3-[[(2S)-2-acetamidohexanoyl]amino]-20-benzyl-17-[3-(diaminomethylideneamino)propyl]-14-(1H-indol-3-ylmethyl)-2,5,13,16,19,22-hexaoxo-1,6,12,15,18,21-hexazabicyclo[21.3.0]hexacosane-11-carbonyl]-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]pyrrolidine-2-carboxamide

Standard CAS: 667430-81-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
667430-81-1
Multi CAS
Yes
Molecular Formula
C59H85N15O11
Molecular Weight
1180.400000
Exact Mass
1179.655299
InChI
InChI=1S/C59H85N15O11/c1-5-6-20-40(66-35(4)75)51(78)71-45-32-48(76)63-26-13-12-22-42(57(84)73-28-16-25-47(73)56(83)72-49(34(2)3)50(60)77)68-54(81)44(31-37-33-65-39-21-11-10-19-38(37)39)69-52(79)41(23-14-27-64-59(61)62)67-53(80)43(30-36-17-8-7-9-18-36)70-55(82)46-24-15-29-74(46)58(45)85/h7-11,17-19,21,33-34,40-47,49,65H,5-6,12-16,20,22-32H2,1-4H3,(H2,60,77)(H,63,76)(H,66,75)(H,67,80)(H,68,81)(H,69,79)(H,70,82)(H,71,78)(H,72,83)(H4,61,62,64)/t40?,41-,42-,43-,44-,45-,46-,47-,49-/m0/s1
InChIKey
WOFDJLFPEWSAPJ-RVBGBMFGSA-N

Computed Properties

Structural Parameters

Heavy atom count
85
Aromatic heavy atom count
15
Fraction Csp3
0.56
Rotatable bonds
19
H-bond acceptors
12
H-bond donors
12
Molar refractivity
315.75
TPSA
396.7

LogP / Solubility

WLOGP
-0.58
MLOGP
-0.39
XLogP3
1.3
Consensus LogP
0.11
Log S (ESOL)
-5.67
Class (ESOL)
Slightly soluble
Log S (Ali)
-8.82
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.13
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-10.33

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
10

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