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CAS 553643-52-0 2-((((9H-fluoren-9-yl)methoxy)carbonyl)amino)-3-([1,1′-biphenyl]-4-yl)propanoic acid molecular structure lightbox
CAS RN: 553643-52-0

2-((((9H-fluoren-9-yl)methoxy)carbonyl)amino)-3-([1,1′-biphenyl]-4-yl)propanoic acid

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251115 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS553643-52-0
  • Purity/Analytical Methods: >99.0%
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553643-52-0 / 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-phenylphenyl)propanoic acid

Standard CAS: 553643-52-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
553643-52-0
Multi CAS
No
Molecular Formula
C30H25NO4
Molecular Weight
463.500000
Exact Mass
463.178358
InChI
InChI=1S/C30H25NO4/c32-29(33)28(18-20-14-16-22(17-15-20)21-8-2-1-3-9-21)31-30(34)35-19-27-25-12-6-4-10-23(25)24-11-5-7-13-26(24)27/h1-17,27-28H,18-19H2,(H,31,34)(H,32,33)
InChIKey
VSGACONKQRJFGX-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
35
Aromatic heavy atom count
24
Fraction Csp3
0.13
Rotatable bonds
7
H-bond acceptors
3
H-bond donors
2
Molar refractivity
135.21
TPSA
75.63

LogP / Solubility

WLOGP
5.89
MLOGP
5.21
XLogP3
6.3
Consensus LogP
5.8
Log S (ESOL)
-6.47
Class (ESOL)
Insoluble
Log S (Ali)
-7.61
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.4
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.37

Drug-likeness / Medicinal Chemistry

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

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