CAS RN: 1416575-78-4

Pomalidomide-d4 (deuterated)

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  • Product code: starshine_CAS1416575-78-4
  • Purity/Analytical Methods: >99.0%
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1416575-78-4 / 4-amino-2-(4,4,5,5-tetradeuterio-2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

Standard CAS: 1416575-78-4 Multi CAS: No

Basic Information

CAS
1416575-78-4
Multi CAS
No
Molecular Formula
C13H11N3O4
Molecular Weight
277.270000
Exact Mass
277.100063
SMILES
[2H]C1(C(C(=O)NC(=O)C1([2H])[2H])N2C(=O)C3=C(C2=O)C(=CC=C3)N)[2H]
InChI
InChI=1S/C13H11N3O4/c14-7-3-1-2-6-10(7)13(20)16(12(6)19)8-4-5-9(17)15-11(8)18/h1-3,8H,4-5,14H2,(H,15,17,18)/i4D2,5D2
InChIKey
UVSMNLNDYGZFPF-CQOLUAMGSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.23
Rotatable bonds
1
H-bond acceptors
5
H-bond donors
2
Molar refractivity
67.53
TPSA
109.57

LogP / Solubility

WLOGP
-0.33
MLOGP
-0.28
XLogP3
0.2
Consensus LogP
-0.14
Log S (ESOL)
-1.48
Class (ESOL)
Soluble
Log S (Ali)
-1.56
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.28
Class (SILICOS-IT)
Soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.62

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2

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