CAS RN: 1803026-58-5
BLDAVCZELRQXFP-OWOJBTEDSA-N
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20251222 | 100mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1803026-58-5
- Purity/Analytical Methods: >99.0%
1803026-58-5 / (E)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)but-3-en-1-one
Basic Information
CAS
1803026-58-5
Multi CAS
No
Molecular Formula
C16H12F6N4O
Molecular Weight
390.280000
Exact Mass
390.091530
SMILES
C1CN2C(=NN=C2C(F)(F)F)CN1C(=O)C/C=C/C3=CC(=C(C=C3F)F)F
InChI
InChI=1S/C16H12F6N4O/c17-10-7-12(19)11(18)6-9(10)2-1-3-14(27)25-4-5-26-13(8-25)23-24-15(26)16(20,21)22/h1-2,6-7H,3-5,8H2/b2-1+
InChIKey
BLDAVCZELRQXFP-OWOJBTEDSA-N
Computed Properties
Structural Parameters
Heavy atom count
27
Aromatic heavy atom count
11
Fraction Csp3
0.31
Rotatable bonds
3
H-bond acceptors
4
Molar refractivity
80.41
TPSA
51.02
LogP / Solubility
WLOGP
3.16
MLOGP
2.8
XLogP3
1.9
Consensus LogP
2.62
Log S (ESOL)
-4.35
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.04
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.18
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
Yes
Log Kp (skin permeation)
-2.86
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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