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CAS 1443331-94-9 [2H6]-Enzalutamide molecular structure lightbox
CAS RN: 1443331-94-9

[2H6]-Enzalutamide

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250730 1mg / 5mg Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS1443331-94-9
  • Purity/Analytical Methods: >99.0%
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1443331-94-9 / 4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-4-oxo-2-sulfanylidene-5,5-bis(trideuteriomethyl)imidazolidin-1-yl]-2-fluoro-N-methylbenzamide

Standard CAS: 1443331-94-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1443331-94-9
Multi CAS
No
Molecular Formula
C21H16F4N4O2S
Molecular Weight
470.500000
Exact Mass
470.130670
SMILES
[2H]C([2H])([2H])C1(C(=O)N(C(=S)N1C2=CC(=C(C=C2)C(=O)NC)F)C3=CC(=C(C=C3)C#N)C(F)(F)F)C([2H])([2H])[2H]
InChI
InChI=1S/C21H16F4N4O2S/c1-20(2)18(31)28(12-5-4-11(10-26)15(8-12)21(23,24)25)19(32)29(20)13-6-7-14(16(22)9-13)17(30)27-3/h4-9H,1-3H3,(H,27,30)/i1D3,2D3
InChIKey
WXCXUHSOUPDCQV-WFGJKAKNSA-N

Computed Properties

Structural Parameters

Heavy atom count
32
Aromatic heavy atom count
12
Fraction Csp3
0.24
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
1
Molar refractivity
112.59
TPSA
76.44

LogP / Solubility

WLOGP
3.99
MLOGP
3.55
XLogP3
3.6
Consensus LogP
3.71
Log S (ESOL)
-5.31
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.25
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.35
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.72

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
2.5

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