CAS RN: 121662-14-4
rac Ibuprofen-d3
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8 package records3 with current stock2 grade groups
- Product code: starshine_CAS121662-14-4
- Purity/Analytical Methods: >99.0%
121662-14-4 / 3,3,3-trideuterio-2-[4-(2-methylpropyl)phenyl]propanoic acid
Basic Information
CAS
121662-14-4
Multi CAS
No
Molecular Formula
C13H18O2
Molecular Weight
209.300000
Exact Mass
209.149510
SMILES
[2H]C([2H])([2H])C(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)/i3D3
InChIKey
HEFNNWSXXWATRW-HPRDVNIFSA-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
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement Codes
P264, P270, P301+P317, P330, and P501
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