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CAS 1314890-29-3 TMP269 molecular structure lightbox
CAS RN: 1314890-29-3

TMP269

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2 package records2 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250704 25mg In stock Shanghai Inquiry
Batchno.20250730 5mg In stock Shanghai, Shandong, Guangdong Inquiry
  • Product code: starshine_CAS1314890-29-3
  • Purity/Analytical Methods: >99.0%
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1314890-29-3 / N-[[4-(4-phenyl-1,3-thiazol-2-yl)oxan-4-yl]methyl]-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide

Standard CAS: 1314890-29-3 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1314890-29-3
Multi CAS
No
Molecular Formula
C25H21F3N4O3S
Molecular Weight
514.500000
Exact Mass
514.128646
SMILES
C1COCCC1(CNC(=O)C2=CC=CC(=C2)C3=NOC(=N3)C(F)(F)F)C4=NC(=CS4)C5=CC=CC=C5
InChI
InChI=1S/C25H21F3N4O3S/c26-25(27,28)22-31-20(32-35-22)17-7-4-8-18(13-17)21(33)29-15-24(9-11-34-12-10-24)23-30-19(14-36-23)16-5-2-1-3-6-16/h1-8,13-14H,9-12,15H2,(H,29,33)
InChIKey
HORXBWNTEDOVKN-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
36
Aromatic heavy atom count
22
Fraction Csp3
0.28
Rotatable bonds
6
H-bond acceptors
7
H-bond donors
1
Molar refractivity
126.35
TPSA
90.14

LogP / Solubility

WLOGP
5.36
MLOGP
4.75
XLogP3
4.8
Consensus LogP
4.97
Log S (ESOL)
-6.46
Class (ESOL)
Insoluble
Log S (Ali)
-7.65
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.17
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.06

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.56
Leadlikeness
No
Synthetic Accessibility
5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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