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CAS 209861-01-8 TF-HF molecular structure lightbox
CAS RN: 209861-01-8

TF-HF

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260418 50mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS209861-01-8
  • Purity/Analytical Methods: >99.0%
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209861-01-8 / (3aR,4R,5R,6aS)-4-[(E)-3,3-difluoro-4-phenoxybut-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one

Standard CAS: 209861-01-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
209861-01-8
Multi CAS
No
Molecular Formula
C17H18F2O4
Molecular Weight
324.320000
Exact Mass
324.117315
SMILES
C1[C@H]([C@@H]([C@@H]2[C@H]1OC(=O)C2)/C=C/C(COC3=CC=CC=C3)(F)F)O
InChI
InChI=1S/C17H18F2O4/c18-17(19,10-22-11-4-2-1-3-5-11)7-6-12-13-8-16(21)23-15(13)9-14(12)20/h1-7,12-15,20H,8-10H2/b7-6+/t12-,13-,14-,15+/m1/s1
InChIKey
SJHMQXMERUQDSR-BNBDNKSYSA-N

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
6
Fraction Csp3
0.47
Rotatable bonds
5
H-bond acceptors
4
H-bond donors
1
Molar refractivity
78.12
TPSA
55.76

LogP / Solubility

WLOGP
2.57
MLOGP
2.28
XLogP3
2.5
Consensus LogP
2.45
Log S (ESOL)
-3.33
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.07
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.5
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.87

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
4.5

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