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CAS 1329643-44-8 (S)-(+)-Ibuprofen-d3 molecular structure lightbox
CAS RN: 1329643-44-8

(S)-(+)-Ibuprofen-d3

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250314 1mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1329643-44-8
  • Purity/Analytical Methods: >99.0%
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1329643-44-8 / (2S)-3,3,3-trideuterio-2-[4-(2-methylpropyl)phenyl]propanoic acid

Standard CAS: 1329643-44-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1329643-44-8
Multi CAS
No
Molecular Formula
C13H18O2
Molecular Weight
209.300000
Exact Mass
209.149510
SMILES
[2H]C([2H])([2H])[C@@H](C1=CC=C(C=C1)CC(C)C)C(=O)O
InChI
InChI=1S/C13H18O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-7,9-10H,8H2,1-3H3,(H,14,15)/t10-/m0/s1/i3D3
InChIKey
HEFNNWSXXWATRW-PCXQMPHHSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.46
Rotatable bonds
4
H-bond acceptors
1
H-bond donors
1
Molar refractivity
61.03
TPSA
37.3

LogP / Solubility

WLOGP
3.07
MLOGP
2.71
XLogP3
3.5
Consensus LogP
3.09
Log S (ESOL)
-3.09
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.47
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.03
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.8

Drug-likeness / Medicinal Chemistry

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

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