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CAS 71115-83-8 FA-PHE-OH molecular structure lightbox
CAS RN: 71115-83-8

FA-PHE-OH

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251203 100mg / 250mg / 1g / 5g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS71115-83-8
  • Purity/Analytical Methods: >99.0%
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71115-83-8 / (2S)-2-[3-(furan-2-yl)prop-2-enoylamino]-3-phenylpropanoic acid

Standard CAS: 71115-83-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
71115-83-8
Multi CAS
Yes
Molecular Formula
C16H15NO4
Molecular Weight
285.290000
Exact Mass
285.100108
InChI
InChI=1S/C16H15NO4/c18-15(9-8-13-7-4-10-21-13)17-14(16(19)20)11-12-5-2-1-3-6-12/h1-10,14H,11H2,(H,17,18)(H,19,20)/t14-/m0/s1
InChIKey
QSMRHXUZHXEHBK-AWEZNQCLSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
11
Fraction Csp3
0.12
Rotatable bonds
6
H-bond acceptors
3
H-bond donors
2
Molar refractivity
77.45
TPSA
79.54

LogP / Solubility

WLOGP
2.1
MLOGP
1.86
XLogP3
2.3
Consensus LogP
2.09
Log S (ESOL)
-2.93
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.42
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.98
Class (SILICOS-IT)
Poorly soluble

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
No
Log Kp (skin permeation)
-2.97

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
3

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