CAS RN: 793678-83-8
(2-AMINO-6-METHYL-4,5,6,7-TETRAHYDRO-1-BENZOTHIEN-3-YL)(2,3-DIMETHOXYPHENYL)METHANONE
- Product code: SSC-188545
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 | Beijing | Inquiry |
793678-83-8 / (2-amino-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-(2,3-dimethoxyphenyl)methanone
Basic Information
CAS
793678-83-8
Multi CAS
No
Molecular Formula
C18H21NO3S
Molecular Weight
331.400000
Exact Mass
331.124215
InChI
InChI=1S/C18H21NO3S/c1-10-7-8-11-14(9-10)23-18(19)15(11)16(20)12-5-4-6-13(21-2)17(12)22-3/h4-6,10H,7-9,19H2,1-3H3
InChIKey
HKXBVDGBCUNFCR-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
11
Fraction Csp3
0.39
Rotatable bonds
4
H-bond acceptors
5
H-bond donors
1
Molar refractivity
92.9
TPSA
61.55
LogP / Solubility
WLOGP
3.7
MLOGP
3.27
XLogP3
4.8
Consensus LogP
3.92
Log S (ESOL)
-4.32
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.95
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.37
Class (SILICOS-IT)
Slightly soluble
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)
-2.11
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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