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CAS 201351-59-9 AC-P-IODO-D-PHE-OH molecular structure lightbox
CAS RN: 201351-59-9

AC-P-IODO-D-PHE-OH

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250224 250mg / 1g / 5g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS201351-59-9
  • Purity/Analytical Methods: >99.0%
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201351-59-9 / (2R)-2-acetamido-3-(4-iodophenyl)propanoic acid

Standard CAS: 201351-59-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
201351-59-9
Multi CAS
No
Molecular Formula
C11H12INO3
Molecular Weight
333.120000
Exact Mass
332.986190
SMILES
CC(=O)N[C@H](CC1=CC=C(C=C1)I)C(=O)O
InChI
InChI=1S/C11H12INO3/c1-7(14)13-10(11(15)16)6-8-2-4-9(12)5-3-8/h2-5,10H,6H2,1H3,(H,13,14)(H,15,16)/t10-/m1/s1
InChIKey
RTVNNJWKXVLALU-SNVBAGLBSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.27
Rotatable bonds
4
H-bond acceptors
2
H-bond donors
2
Molar refractivity
68.1
TPSA
66.4

LogP / Solubility

WLOGP
1.42
MLOGP
1.27
XLogP3
1.3
Consensus LogP
1.33
Log S (ESOL)
-2.82
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.32
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.49
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.74

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2

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