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CAS 130597-31-8 FMOC-ACHPA molecular structure lightbox
CAS RN: 130597-31-8

FMOC-ACHPA

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260629 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS130597-31-8
  • Purity/Analytical Methods: >99.0%
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130597-31-8 / (3S,4S)-5-cyclohexyl-4-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxypentanoic acid

Standard CAS: 130597-31-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
130597-31-8
Multi CAS
No
Molecular Formula
C26H31NO5
Molecular Weight
437.500000
Exact Mass
437.220223
SMILES
C1CCC(CC1)C[C@@H]([C@H](CC(=O)O)O)NC(=O)OCC2C3=CC=CC=C3C4=CC=CC=C24
InChI
InChI=1S/C26H31NO5/c28-24(15-25(29)30)23(14-17-8-2-1-3-9-17)27-26(31)32-16-22-20-12-6-4-10-18(20)19-11-5-7-13-21(19)22/h4-7,10-13,17,22-24,28H,1-3,8-9,14-16H2,(H,27,31)(H,29,30)/t23-,24-/m0/s1
InChIKey
NTQQMWZNOTYXHU-ZEQRLZLVSA-N

Computed Properties

Structural Parameters

Heavy atom count
32
Aromatic heavy atom count
12
Fraction Csp3
0.46
Rotatable bonds
8
H-bond acceptors
4
H-bond donors
3
Molar refractivity
121.44
TPSA
95.86

LogP / Solubility

WLOGP
4.7
MLOGP
4.16
XLogP3
5.1
Consensus LogP
4.65
Log S (ESOL)
-5.26
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.54
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.36
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.05

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4

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