CAS RN: 95885-13-5
EPT
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250123 | 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS95885-13-5
- Purity/Analytical Methods: >99.0%
95885-13-5 / 3-ethyl-4-(2-phenoxyethyl)-1H-1,2,4-triazol-5-one
Basic Information
CAS
95885-13-5
Multi CAS
Yes
Molecular Formula
C12H15N3O2
Molecular Weight
233.270000
Exact Mass
233.116427
InChI
InChI=1S/C12H15N3O2/c1-2-11-13-14-12(16)15(11)8-9-17-10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3,(H,14,16)
InChIKey
STUGRPIYVZOYAH-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
11
Fraction Csp3
0.33
Rotatable bonds
5
H-bond acceptors
4
H-bond donors
1
Molar refractivity
64.16
TPSA
59.91
LogP / Solubility
WLOGP
1.21
MLOGP
1.07
XLogP3
1.5
Consensus LogP
1.26
Log S (ESOL)
-2.2
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.35
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.78
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.28
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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