CAS RN: 175673-57-1
(-)-MDL 100907
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Lead Time | Inquiry |
|---|---|---|---|---|---|
| Batchno.20250322 | 1mg / 5mg / 10mg / 25mg | Confirm by inquiry | Shanghai | 8-10 business days | Inquiry |
- Product code: starshine_CAS175673-57-1
- Purity/Analytical Methods: >99.0%
175673-57-1 / (S)-(2,3-dimethoxyphenyl)-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methanol
Basic Information
CAS
175673-57-1
Multi CAS
No
Molecular Formula
C22H28FNO3
Molecular Weight
373.500000
Exact Mass
373.205322
SMILES
COC1=CC=CC(=C1OC)[C@H](C2CCN(CC2)CCC3=CC=C(C=C3)F)O
InChI
InChI=1S/C22H28FNO3/c1-26-20-5-3-4-19(22(20)27-2)21(25)17-11-14-24(15-12-17)13-10-16-6-8-18(23)9-7-16/h3-9,17,21,25H,10-15H2,1-2H3/t21-/m0/s1
InChIKey
HXTGXYRHXAGCFP-NRFANRHFSA-N
Computed Properties
Structural Parameters
Heavy atom count
27
Aromatic heavy atom count
12
Fraction Csp3
0.45
Rotatable bonds
7
H-bond acceptors
4
H-bond donors
1
Molar refractivity
103.77
TPSA
41.93
LogP / Solubility
WLOGP
3.83
MLOGP
3.39
XLogP3
3.9
Consensus LogP
3.71
Log S (ESOL)
-4.44
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.39
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.11
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)
-2.28
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
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