[email protected]
CAS 87468-58-4 BIOTINYL-SUBSTANCE P molecular structure lightbox
CAS RN: 87468-58-4

BIOTINYL-SUBSTANCE P

Product Availability

Choose a grade to view its available package options.

1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250411 1mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS87468-58-4
  • Purity/Analytical Methods: >99.0%
GET A QUOTE

87468-58-4 / (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-6-aminohexanoyl]pyrrolidine-2-carbonyl]amino]-N-[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1,5-dioxopentan-2-yl]pentanediamide

Standard CAS: 87468-58-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
87468-58-4
Multi CAS
Yes
Molecular Formula
C73H112N20O15S2
Molecular Weight
1573.900000
Exact Mass
1572.805745
InChI
InChI=1S/C73H112N20O15S2/c1-42(2)37-50(66(102)84-45(62(77)98)31-36-109-3)83-60(97)40-81-63(99)51(38-43-17-6-4-7-18-43)88-67(103)52(39-44-19-8-5-9-20-44)89-65(101)46(27-29-57(75)94)85-64(100)47(28-30-58(76)95)86-68(104)54-23-15-35-93(54)71(107)49(21-12-13-32-74)87-69(105)55-24-16-34-92(55)70(106)48(22-14-33-80-72(78)79)82-59(96)26-11-10-25-56-61-53(41-110-56)90-73(108)91-61/h4-9,17-20,42,45-56,61H,10-16,21-41,74H2,1-3H3,(H2,75,94)(H2,76,95)(H2,77,98)(H,81,99)(H,82,96)(H,83,97)(H,84,102)(H,85,100)(H,86,104)(H,87,105)(H,88,103)(H,89,101)(H4,78,79,80)(H2,90,91,108)/t45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,61-/m0/s1
InChIKey
VTEGKDUGRAEBSX-UDPLRNBMSA-N

Computed Properties

Structural Parameters

Heavy atom count
110
Aromatic heavy atom count
12
Fraction Csp3
0.62
Rotatable bonds
48
H-bond acceptors
19
H-bond donors
17
Molar refractivity
413.5
TPSA
563.34

LogP / Solubility

WLOGP
-2.83
MLOGP
-2.32
XLogP3
-1.5
Consensus LogP
-2.22
Log S (ESOL)
-4.73
Class (ESOL)
Slightly soluble
Log S (Ali)
-10.42
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-13.3
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)
-14.33

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

Customers Also Viewed

Get In Touch

Contact Us