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Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 0.25g
- Available purity: ≥95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 0.25g | ≥95% | 0 Out of Stock | Shanghai | Inquiry |
1421283-60-4 / [(1R)-1-(2-chlorophenyl)-2-methoxy-2-oxoethyl] (2S)-2-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetate
Basic Information
CAS
1421283-60-4
Multi CAS
No
Molecular Formula
C24H21Cl2NO4S
Molecular Weight
490.400000
Exact Mass
489.056835
SMILES
COC(=O)[C@@H](C1=CC=CC=C1Cl)OC(=O)[C@H](C2=CC=CC=C2Cl)N3CCC4=C(C3)C=CS4
InChI
InChI=1S/C24H21Cl2NO4S/c1-30-24(29)22(17-7-3-5-9-19(17)26)31-23(28)21(16-6-2-4-8-18(16)25)27-12-10-20-15(14-27)11-13-32-20/h2-9,11,13,21-22H,10,12,14H2,1H3/t21-,22+/m0/s1
InChIKey
WYMQFSIDOUJQGN-FCHUYYIVSA-N
Computed Properties
Structural Parameters
Heavy atom count
32
Aromatic heavy atom count
17
Fraction Csp3
0.25
Rotatable bonds
6
H-bond acceptors
6
Molar refractivity
124.93
TPSA
55.84
LogP / Solubility
WLOGP
5.61
MLOGP
4.97
XLogP3
6
Consensus LogP
5.53
Log S (ESOL)
-6.41
Class (ESOL)
Insoluble
Log S (Ali)
-7.63
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.23
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
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)
-1.73
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4
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