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CAS 448944-47-6 Acetyl Hexapeptide-1 molecular structure lightbox
CAS RN: 448944-47-6

Acetyl Hexapeptide-1

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Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20260515 100mg / 250mg / 1g Confirm by inquiry Shanghai, Shandong 5-7 business days Inquiry
  • Product code: starshine_CAS448944-47-6
  • Purity/Analytical Methods: >99.0%
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448944-47-6 / (2S)-2-acetamido-N-[(2S)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]hexanamide

Standard CAS: 448944-47-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
448944-47-6
Multi CAS
Yes
Molecular Formula
C43H59N13O7
Molecular Weight
870.000000
Exact Mass
869.466041
InChI
InChI=1S/C43H59N13O7/c1-4-5-15-32(52-26(3)57)39(60)51-25(2)38(59)55-36(21-29-23-47-24-50-29)42(63)56-35(19-27-12-7-6-8-13-27)41(62)53-33(17-11-18-48-43(45)46)40(61)54-34(37(44)58)20-28-22-49-31-16-10-9-14-30(28)31/h6-10,12-14,16,22-25,32-36,49H,4-5,11,15,17-21H2,1-3H3,(H2,44,58)(H,47,50)(H,51,60)(H,52,57)(H,53,62)(H,54,61)(H,55,59)(H,56,63)(H4,45,46,48)/t25-,32-,33-,34-,35+,36-/m0/s1
InChIKey
WPIQUSRULDNCKM-IFSWANACSA-N

Computed Properties

Structural Parameters

Heavy atom count
63
Aromatic heavy atom count
20
Fraction Csp3
0.42
Rotatable bonds
25
H-bond acceptors
9
H-bond donors
11
Molar refractivity
236
TPSA
326.56

LogP / Solubility

WLOGP
-0.4
MLOGP
-0.27
XLogP3
0.9
Consensus LogP
0.08
Log S (ESOL)
-3.56
Class (ESOL)
Poorly soluble
Log S (Ali)
-6.4
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.98
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)
-8.31

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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