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CAS 1332391-04-4 Apalutamide Acid Impurity molecular structure lightbox
CAS RN: 1332391-04-4

Apalutamide Acid Impurity

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250430 50mg / 100mg / 250mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1332391-04-4
  • Purity/Analytical Methods: >99.0%
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1332391-04-4 / 4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-fluorobenzoic acid

Standard CAS: 1332391-04-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1332391-04-4
Multi CAS
No
Molecular Formula
C20H12F4N4O3S
Molecular Weight
464.400000
Exact Mass
464.056624
SMILES
C1CC2(C1)C(=O)N(C(=S)N2C3=CC(=C(C=C3)C(=O)O)F)C4=CC(=C(N=C4)C#N)C(F)(F)F
InChI
InChI=1S/C20H12F4N4O3S/c21-14-7-10(2-3-12(14)16(29)30)28-18(32)27(17(31)19(28)4-1-5-19)11-6-13(20(22,23)24)15(8-25)26-9-11/h2-3,6-7,9H,1,4-5H2,(H,29,30)
InChIKey
ICXCBGDFYFFSGX-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
32
Aromatic heavy atom count
12
Fraction Csp3
0.25
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
1
Molar refractivity
106.46
TPSA
97.53

LogP / Solubility

WLOGP
3.87
MLOGP
3.44
XLogP3
3.2
Consensus LogP
3.5
Log S (ESOL)
-5.24
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.16
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.25
Class (SILICOS-IT)
Insoluble

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)
-2.81

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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