CAS RN: 793678-86-1
(2-AMINO-6-TERT-BUTYL-4,5,6,7-TETRAHYDRO-1-BENZOTHIEN-3-YL)(4-METHOXYPHENYL)METHANONE
- Product code: SSC-188546
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: 1g
- 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 |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Beijing | Inquiry |
793678-86-1 / (2-amino-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-(4-methoxyphenyl)methanone
Basic Information
CAS
793678-86-1
Multi CAS
No
Molecular Formula
C20H25NO2S
Molecular Weight
343.500000
Exact Mass
343.160600
InChI
InChI=1S/C20H25NO2S/c1-20(2,3)13-7-10-15-16(11-13)24-19(21)17(15)18(22)12-5-8-14(23-4)9-6-12/h5-6,8-9,13H,7,10-11,21H2,1-4H3
InChIKey
YENGKNWKJZXNQQ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
24
Aromatic heavy atom count
11
Fraction Csp3
0.45
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
1
Molar refractivity
100.13
TPSA
52.32
LogP / Solubility
WLOGP
4.72
MLOGP
4.17
XLogP3
6
Consensus LogP
4.96
Log S (ESOL)
-5.08
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.79
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.17
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
No
Log Kp (skin permeation)
-1.46
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Leadlikeness
No
Synthetic Accessibility
3
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