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CAS 460746-46-7 (R)-4-(2-(2-(2-METHYLPYRROLIDIN-1-YL)ETHYL)BENZOFURAN-5-YL)BENZONITRILE molecular structure lightbox
CAS RN: 460746-46-7

(R)-4-(2-(2-(2-METHYLPYRROLIDIN-1-YL)ETHYL)BENZOFURAN-5-YL)BENZONITRILE

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4 package records4 with current stock1 grade group
Batch No.PackageAvailabilityInquiry
Batchno.20260320 10mg In stock Inquiry
Batchno.20250424 25mg In stock Inquiry
Batchno.20250515 50mg In stock Inquiry
Batchno.20251021 5mg In stock Inquiry
  • Product code: starshine_CAS460746-46-7
  • Purity/Analytical Methods: >99.0%
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460746-46-7 / 4-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]benzonitrile

Standard CAS: 460746-46-7 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
460746-46-7
Multi CAS
Yes
Molecular Formula
C22H22N2O
Molecular Weight
330.400000
Exact Mass
330.173213
InChI
InChI=1S/C22H22N2O/c1-16-3-2-11-24(16)12-10-21-14-20-13-19(8-9-22(20)25-21)18-6-4-17(15-23)5-7-18/h4-9,13-14,16H,2-3,10-12H2,1H3/t16-/m1/s1
InChIKey
KFHYZKCRXNRKRC-MRXNPFEDSA-N

Computed Properties

Structural Parameters

Heavy atom count
25
Aromatic heavy atom count
15
Fraction Csp3
0.32
Rotatable bonds
4
H-bond acceptors
3
Molar refractivity
100.34
TPSA
40.17

LogP / Solubility

WLOGP
5
MLOGP
4.41
XLogP3
4.9
Consensus LogP
4.77
Log S (ESOL)
-5.22
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.88
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.44
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
No
Log Kp (skin permeation)
-1.19

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5

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