CAS RN: 915087-33-1

Enzalutamide

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15 package records14 with current stock2 grade groups
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  • Product code: starshine_CAS915087-33-1
  • Purity/Analytical Methods: >99.0%
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915087-33-1 / 4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluoro-N-methylbenzamide

Standard CAS: 915087-33-1 Multi CAS: Yes

Basic Information

CAS
915087-33-1
Multi CAS
Yes
Molecular Formula
C21F4H16N4O2S
Molecular Weight
464.400000
Exact Mass
464.093010
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)
InChIKey
WXCXUHSOUPDCQV-UHFFFAOYSA-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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