CAS RN: 847991-34-8
MARK Substrate
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250608 | 1mg / 5mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS847991-34-8
- Purity/Analytical Methods: >99.0%
847991-34-8 / (2S)-6-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[2-[[(2S,3S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]hexanoic acid
Basic Information
CAS
847991-34-8
Multi CAS
No
Molecular Formula
C60H108N18O21
Molecular Weight
1417.600000
Exact Mass
1416.793643
InChI
InChI=1S/C60H108N18O21/c1-8-31(6)47(77-52(90)35(16-10-13-21-62)69-55(93)41(28-80)75-50(88)34(15-9-12-20-61)70-58(96)46(30(4)5)76-49(87)33(64)24-42(65)82)57(95)67-26-44(84)68-40(27-79)56(94)78-48(32(7)81)59(97)71-36(18-19-45(85)86)51(89)74-39(25-43(66)83)54(92)73-38(23-29(2)3)53(91)72-37(60(98)99)17-11-14-22-63/h29-41,46-48,79-81H,8-28,61-64H2,1-7H3,(H2,65,82)(H2,66,83)(H,67,95)(H,68,84)(H,69,93)(H,70,96)(H,71,97)(H,72,91)(H,73,92)(H,74,89)(H,75,88)(H,76,87)(H,77,90)(H,78,94)(H,85,86)(H,98,99)/t31-,32+,33-,34-,35-,36-,37-,38-,39-,40-,41-,46-,47-,48-/m0/s1
InChIKey
FRMPKKOKFUPGCO-UCASNNTISA-N
Computed Properties
Structural Parameters
Heavy atom count
99
Fraction Csp3
0.73
Rotatable bonds
52
H-bond acceptors
23
H-bond donors
23
Molar refractivity
352.67
TPSA
674.75
LogP / Solubility
WLOGP
-9.04
MLOGP
-7.81
XLogP3
-12.1
Consensus LogP
-9.65
Log S (ESOL)
0.5
Class (ESOL)
Highly soluble
Log S (Ali)
-4.66
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-7.61
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)
-17.78
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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