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CAS 1236109-67-3 TUG-469 molecular structure lightbox
CAS RN: 1236109-67-3

TUG-469

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4 package records4 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250511 100mg In stock Shanghai Inquiry
Batchno.20250316 250mg In stock Shanghai Inquiry
Batchno.20251217 25mg In stock Shanghai Inquiry
Batchno.20250710 50mg In stock Shanghai Inquiry
  • Product code: starshine_CAS1236109-67-3
  • Purity/Analytical Methods: >99.0%
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1236109-67-3 / 3-[4-[[3-(2-methylphenyl)phenyl]methylamino]phenyl]propanoic acid

Standard CAS: 1236109-67-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1236109-67-3
Multi CAS
No
Molecular Formula
C23H23NO2
Molecular Weight
345.400000
Exact Mass
345.172879
SMILES
CC1=CC=CC=C1C2=CC=CC(=C2)CNC3=CC=C(C=C3)CCC(=O)O
InChI
InChI=1S/C23H23NO2/c1-17-5-2-3-8-22(17)20-7-4-6-19(15-20)16-24-21-12-9-18(10-13-21)11-14-23(25)26/h2-10,12-13,15,24H,11,14,16H2,1H3,(H,25,26)
InChIKey
RUPXKSLKGSSZCP-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
26
Aromatic heavy atom count
18
Fraction Csp3
0.17
Rotatable bonds
7
H-bond acceptors
2
H-bond donors
2
Molar refractivity
106.34
TPSA
49.33

LogP / Solubility

WLOGP
5.29
MLOGP
4.67
XLogP3
5.1
Consensus LogP
5.02
Log S (ESOL)
-5.37
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.21
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.14
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)
-1.07

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5

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