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CAS 1332389-57-7 Apalutamide Desfluoro Impurity molecular structure lightbox
CAS RN: 1332389-57-7

Apalutamide Desfluoro Impurity

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250919 50mg / 250mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1332389-57-7
  • Purity/Analytical Methods: >99.0%
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1332389-57-7 / 4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-N-methylbenzamide

Standard CAS: 1332389-57-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1332389-57-7
Multi CAS
No
Molecular Formula
C21H16F3N5O2S
Molecular Weight
459.400000
Exact Mass
459.097680
SMILES
CNC(=O)C1=CC=C(C=C1)N2C(=S)N(C(=O)C23CCC3)C4=CC(=C(N=C4)C#N)C(F)(F)F
InChI
InChI=1S/C21H16F3N5O2S/c1-26-17(30)12-3-5-13(6-4-12)29-19(32)28(18(31)20(29)7-2-8-20)14-9-15(21(22,23)24)16(10-25)27-11-14/h3-6,9,11H,2,7-8H2,1H3,(H,26,30)
InChIKey
AXLKZPGGYJJXDF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
32
Aromatic heavy atom count
12
Fraction Csp3
0.29
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
1
Molar refractivity
112.93
TPSA
89.33

LogP / Solubility

WLOGP
3.39
MLOGP
3.02
XLogP3
2.9
Consensus LogP
3.1
Log S (ESOL)
-4.91
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.78
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.82
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
Yes
Log Kp (skin permeation)
-3.11

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
4

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