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CAS 1403766-52-8 2-FMoc-6-oxo-1,3,4,4a,5,7,8,8a-octahydroisoquinoline-3-carboxylic acid molecular structure lightbox
CAS RN: 1403766-52-8

2-FMoc-6-oxo-1,3,4,4a,5,7,8,8a-octahydroisoquinoline-3-carboxylic acid

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251026 100mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1403766-52-8
  • Purity/Analytical Methods: >99.0%
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1403766-52-8 / 2-(9H-fluoren-9-ylmethoxycarbonyl)-6-oxo-1,3,4,4a,5,7,8,8a-octahydroisoquinoline-3-carboxylic acid

Standard CAS: 1403766-52-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1403766-52-8
Multi CAS
No
Molecular Formula
C25H25NO5
Molecular Weight
419.500000
Exact Mass
419.173273
SMILES
C1CC(=O)CC2C1CN(C(C2)C(=O)O)C(=O)OCC3C4=CC=CC=C4C5=CC=CC=C35
InChI
InChI=1S/C25H25NO5/c27-17-10-9-15-13-26(23(24(28)29)12-16(15)11-17)25(30)31-14-22-20-7-3-1-5-18(20)19-6-2-4-8-21(19)22/h1-8,15-16,22-23H,9-14H2,(H,28,29)
InChIKey
AYHUVPFAIXSTEV-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
31
Aromatic heavy atom count
12
Fraction Csp3
0.4
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
1
Molar refractivity
113.65
TPSA
83.91

LogP / Solubility

WLOGP
4.08
MLOGP
3.62
XLogP3
3.3
Consensus LogP
3.67
Log S (ESOL)
-5.1
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.95
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.13
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)
-2.38

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
5

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