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CAS 1241826-88-9 Soluble epoxide hydrolase inhibitor molecular structure lightbox
CAS RN: 1241826-88-9

Soluble epoxide hydrolase inhibitor

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250210 5mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS1241826-88-9
  • Purity/Analytical Methods: >99.0%
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1241826-88-9 / N-[[4-cyano-2-(trifluoromethoxy)phenyl]methyl]-2-(2,2-difluoroethyl)-3-oxo-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide

Standard CAS: 1241826-88-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1241826-88-9
Multi CAS
No
Molecular Formula
C18H12F5N5O3
Molecular Weight
441.300000
Exact Mass
441.086030
SMILES
C1=CC(=C(C=C1C#N)OC(F)(F)F)CNC(=O)C2=CN3C(=NN(C3=O)CC(F)F)C=C2
InChI
InChI=1S/C18H12F5N5O3/c19-14(20)9-28-17(30)27-8-12(3-4-15(27)26-28)16(29)25-7-11-2-1-10(6-24)5-13(11)31-18(21,22)23/h1-5,8,14H,7,9H2,(H,25,29)
InChIKey
ZXXHBMCIQXGVRD-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
31
Aromatic heavy atom count
15
Fraction Csp3
0.22
Rotatable bonds
6
H-bond acceptors
7
H-bond donors
1
Molar refractivity
94.47
TPSA
101.42

LogP / Solubility

WLOGP
2.46
MLOGP
2.19
XLogP3
2.5
Consensus LogP
2.38
Log S (ESOL)
-4.09
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.96
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.29
Class (SILICOS-IT)
Slightly soluble

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
No
Log Kp (skin permeation)
-3.66

Drug-likeness / Medicinal Chemistry

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

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