CAS RN: 86383-39-3
3-(3,4-Dimethoxyphenyl)-1-(2-hydroxyphenyl)propan-1-one
- Product code: SSC-195365
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: ＞97%
- 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 | ＞97% | 0 Out of Stock | Hong Kong | Inquiry |
86383-39-3 / 3-(3,4-dimethoxyphenyl)-1-(2-hydroxyphenyl)propan-1-one
Basic Information
CAS
86383-39-3
Multi CAS
No
Molecular Formula
C17H18O4
Molecular Weight
286.320000
Exact Mass
286.120509
InChI
InChI=1S/C17H18O4/c1-20-16-10-8-12(11-17(16)21-2)7-9-15(19)13-5-3-4-6-14(13)18/h3-6,8,10-11,18H,7,9H2,1-2H3
InChIKey
BPPCJRUZFNUAPY-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
12
Fraction Csp3
0.24
Rotatable bonds
6
H-bond acceptors
4
H-bond donors
1
Molar refractivity
80.3
TPSA
55.76
LogP / Solubility
WLOGP
3.22
MLOGP
2.85
XLogP3
3.6
Consensus LogP
3.22
Log S (ESOL)
-3.67
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.24
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.92
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.18
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5
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