CAS RN: 29976-82-7
1-(2-Hydroxy-5-methylphenyl)-3-phenylpropane-1,3-dione
- Product code: SSC-133490
Verified Factory Data
Supply Overview & Packaging Options
Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.
- Pack sizes on record: 0.1g, 0.25g, 1g
- Available purity: >97%
- Inventory rows with stock: 6
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 0.1g | -- | 2 In Stock | Shenzhen | Inquiry |
| 0.1g | >97% | 2 In Stock | Shanghai | Inquiry |
| 0.25g | -- | 2 In Stock | Hong Kong | Inquiry |
| 0.25g | >97% | 2 In Stock | Shanghai | Inquiry |
| 1g | -- | 2 In Stock | Beijing | Inquiry |
| 1g | >97% | 2 In Stock | Shanghai | Inquiry |
29976-82-7 / 1-(2-hydroxy-5-methylphenyl)-3-phenylpropane-1,3-dione
Basic Information
CAS
29976-82-7
Multi CAS
Yes
Molecular Formula
C16H14O3
Molecular Weight
254.280000
Exact Mass
254.094294
InChI
InChI=1S/C16H14O3/c1-11-7-8-14(17)13(9-11)16(19)10-15(18)12-5-3-2-4-6-12/h2-9,17H,10H2,1H3
InChIKey
OKAQJPKEOQHKKY-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
12
Fraction Csp3
0.12
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
1
Molar refractivity
72.56
TPSA
54.37
LogP / Solubility
WLOGP
3.16
MLOGP
2.78
XLogP3
3.7
Consensus LogP
3.21
Log S (ESOL)
-3.61
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.92
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.41
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)
-2.03
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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