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CAS 302799-86-6 TCS 46B molecular structure lightbox
CAS RN: 302799-86-6

TCS 46B

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5 package records4 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250522 100mg In stock Shanghai Inquiry
Batchno.20250421 10mg In stock Shanghai Inquiry
Batchno.20260617 250mg Out of stock Inquiry
Batchno.20260308 25mg In stock Shanghai Inquiry
Batchno.20250216 50mg In stock Shanghai Inquiry
  • Product code: starshine_CAS302799-86-6
  • Purity/Analytical Methods: >99.0%
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302799-86-6 / 5-[3-(4-benzylpiperidin-1-yl)prop-1-ynyl]-1,3-dihydrobenzimidazol-2-one

Standard CAS: 302799-86-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
302799-86-6
Multi CAS
Yes
Molecular Formula
C22H23N3O
Molecular Weight
345.400000
Exact Mass
345.184112
InChI
InChI=1S/C22H23N3O/c26-22-23-20-9-8-18(16-21(20)24-22)7-4-12-25-13-10-19(11-14-25)15-17-5-2-1-3-6-17/h1-3,5-6,8-9,16,19H,10-15H2,(H2,23,24,26)
InChIKey
JJEXWPHPFZLTCU-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
26
Aromatic heavy atom count
15
Fraction Csp3
0.32
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
2
Molar refractivity
105.11
TPSA
51.89

LogP / Solubility

WLOGP
3.16
MLOGP
2.8
XLogP3
3.5
Consensus LogP
3.15
Log S (ESOL)
-4.2
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.68
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.89
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.58

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
3

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