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CAS RN: 1450904-92-3
1,2-Cyclopropanedimethanol, 1-(3-fluorophenyl)-, 2-acetate 1-(4-methylbenzenesulfonate), (1S,2R)-
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250202 | 1g | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS1450904-92-3
- Purity/Analytical Methods: >99.0%
1450904-92-3 / [(1R,2S)-2-(3-fluorophenyl)-2-[(4-methylphenyl)sulfonyloxymethyl]cyclopropyl]methyl acetate
Basic Information
CAS
1450904-92-3
Multi CAS
No
Molecular Formula
C20H21FO5S
Molecular Weight
392.400000
Exact Mass
392.109373
SMILES
CC1=CC=C(C=C1)S(=O)(=O)OC[C@]2(C[C@H]2COC(=O)C)C3=CC(=CC=C3)F
InChI
InChI=1S/C20H21FO5S/c1-14-6-8-19(9-7-14)27(23,24)26-13-20(11-17(20)12-25-15(2)22)16-4-3-5-18(21)10-16/h3-10,17H,11-13H2,1-2H3/t17-,20+/m0/s1
InChIKey
SKZOOQSXAWLLOW-FXAWDEMLSA-N
Computed Properties
Structural Parameters
Heavy atom count
27
Aromatic heavy atom count
12
Fraction Csp3
0.35
Rotatable bonds
7
H-bond acceptors
5
Molar refractivity
97.13
TPSA
69.67
LogP / Solubility
WLOGP
3.36
MLOGP
2.98
XLogP3
3.7
Consensus LogP
3.35
Log S (ESOL)
-4.26
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.2
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.84
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
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.73
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
3.5
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