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CAS 428868-52-4 FMOC-METYR(BZL)-OH molecular structure lightbox
CAS RN: 428868-52-4

FMOC-METYR(BZL)-OH

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250710 100mg / 250mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS428868-52-4
  • Purity/Analytical Methods: >99.0%
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428868-52-4 / (2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-(4-phenylmethoxyphenyl)propanoic acid

Standard CAS: 428868-52-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
428868-52-4
Multi CAS
Yes
Molecular Formula
C32H29NO5
Molecular Weight
507.600000
Exact Mass
507.204573
InChI
InChI=1S/C32H29NO5/c1-33(32(36)38-21-29-27-13-7-5-11-25(27)26-12-6-8-14-28(26)29)30(31(34)35)19-22-15-17-24(18-16-22)37-20-23-9-3-2-4-10-23/h2-18,29-30H,19-21H2,1H3,(H,34,35)/t30-/m0/s1
InChIKey
PWRIYHZWFNFNDD-PMERELPUSA-N

Computed Properties

Structural Parameters

Heavy atom count
38
Aromatic heavy atom count
24
Fraction Csp3
0.19
Rotatable bonds
9
H-bond acceptors
4
H-bond donors
1
Molar refractivity
145.18
TPSA
76.07

LogP / Solubility

WLOGP
6.14
MLOGP
5.44
XLogP3
6.3
Consensus LogP
5.96
Log S (ESOL)
-6.73
Class (ESOL)
Insoluble
Log S (Ali)
-8.16
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.14
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.46

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
5.5

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