CAS RN: 1416133-88-4
JW 618
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250702 | 10mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1416133-88-4
- Purity/Analytical Methods: >99.0%
1416133-88-4 / 1,1,1,3,3,3-hexafluoropropan-2-yl N-methyl-N-[(3-pyridin-4-ylphenyl)methyl]carbamate
Basic Information
CAS
1416133-88-4
Multi CAS
No
Molecular Formula
C17H14F6N2O2
Molecular Weight
392.290000
Exact Mass
392.095947
SMILES
CN(CC1=CC(=CC=C1)C2=CC=NC=C2)C(=O)OC(C(F)(F)F)C(F)(F)F
InChI
InChI=1S/C17H14F6N2O2/c1-25(15(26)27-14(16(18,19)20)17(21,22)23)10-11-3-2-4-13(9-11)12-5-7-24-8-6-12/h2-9,14H,10H2,1H3
InChIKey
RBZKWMMBPOHSDF-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
27
Aromatic heavy atom count
12
Fraction Csp3
0.29
Rotatable bonds
4
H-bond acceptors
3
Molar refractivity
83.52
TPSA
42.43
LogP / Solubility
WLOGP
4.81
MLOGP
4.26
XLogP3
4.5
Consensus LogP
4.52
Log S (ESOL)
-5.37
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.25
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.68
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
Yes
Log Kp (skin permeation)
-1.7
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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