CAS RN: 1189999-98-1
Actarit-d4, BR
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260113 | 50mg | Out of stock | 15 business days | Inquiry |
- Product code: LINA874296
1189999-98-1 / 2-(4-acetamido-2,3,5,6-tetradeuteriophenyl)acetic acid
actarit | 4-Acetylaminophenylacetic acid | Orcl
Basic Information
CAS
1189999-98-1
Multi CAS
Yes
Molecular Formula
C10H11NO3
Molecular Weight
197.220000
Exact Mass
197.099000
SMILES
[2H]C1=C(C(=C(C(=C1CC(=O)O)[2H])[2H])NC(=O)C)[2H]
InChI
InChI=1S/C10H11NO3/c1-7(12)11-9-4-2-8(3-5-9)6-10(13)14/h2-5H,6H2,1H3,(H,11,12)(H,13,14)/i2D,3D,4D,5D
InChIKey
MROJXXOCABQVEF-QFFDRWTDSA-N
Synonyms
actarit
4-Acetylaminophenylacetic acid
Orcl
(p-Acetamidophenyl)acetic acid
4-(Acetylamino)benzeneacetic acid
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.2
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
2
Molar refractivity
52.09
TPSA
66.4
LogP / Solubility
WLOGP
1.27
MLOGP
1.12
XLogP3
0.8
Consensus LogP
1.06
Log S (ESOL)
-1.96
Class (ESOL)
Soluble
Log S (Ali)
-2.06
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.33
Class (SILICOS-IT)
Moderately 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)
-3
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
