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CAS 1258597-47-5 ApreMilast-d5 molecular structure lightbox
CAS RN: 1258597-47-5

ApreMilast-d5

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3 package records3 with current stock1 grade group
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Batchno.20260415 10mg In stock Shanghai Inquiry
Batchno.20260530 1mg In stock Shanghai Inquiry
Batchno.20250118 5mg In stock Shanghai Inquiry
  • Product code: starshine_CAS1258597-47-5
  • Purity/Analytical Methods: >99.0%
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1258597-47-5 / N-[2-[(1S)-1-[4-methoxy-3-(1,1,2,2,2-pentadeuterioethoxy)phenyl]-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]acetamide

Standard CAS: 1258597-47-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1258597-47-5
Multi CAS
No
Molecular Formula
C22H24N2O7S
Molecular Weight
465.500000
Exact Mass
465.161806
SMILES
[2H]C([2H])([2H])C([2H])([2H])OC1=C(C=CC(=C1)[C@@H](CS(=O)(=O)C)N2C(=O)C3=C(C2=O)C(=CC=C3)NC(=O)C)OC
InChI
InChI=1S/C22H24N2O7S/c1-5-31-19-11-14(9-10-18(19)30-3)17(12-32(4,28)29)24-21(26)15-7-6-8-16(23-13(2)25)20(15)22(24)27/h6-11,17H,5,12H2,1-4H3,(H,23,25)/t17-/m1/s1/i1D3,5D2
InChIKey
IMOZEMNVLZVGJZ-JVFKXMKASA-N

Computed Properties

Structural Parameters

Heavy atom count
32
Aromatic heavy atom count
12
Fraction Csp3
0.32
Rotatable bonds
8
H-bond acceptors
7
H-bond donors
1
Molar refractivity
117.86
TPSA
119.08

LogP / Solubility

WLOGP
2.43
MLOGP
2.17
XLogP3
1.8
Consensus LogP
2.13
Log S (ESOL)
-3.98
Class (ESOL)
Poorly soluble
Log S (Ali)
-5.09
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.63
Class (SILICOS-IT)
Slightly 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)
-3.8

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3

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