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 |
153733-74-5 / 2-methyl-4-phenyl-2,3-dihydroinden-1-one
Basic Information
CAS
153733-74-5
Multi CAS
No
Molecular Formula
C16H14O
Molecular Weight
222.280000
Exact Mass
222.104465
SMILES
CC1CC2=C(C=CC=C2C1=O)C3=CC=CC=C3
InChI
InChI=1S/C16H14O/c1-11-10-15-13(12-6-3-2-4-7-12)8-5-9-14(15)16(11)17/h2-9,11H,10H2,1H3
InChIKey
IVYCZGYSZDAEPE-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
12
Fraction Csp3
0.19
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
69.08
TPSA
17.07
LogP / Solubility
WLOGP
3.73
MLOGP
3.28
XLogP3
3.9
Consensus LogP
3.64
Log S (ESOL)
-4.02
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.07
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.32
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.43
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
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- CAS RN: 153737-25-8
- Product Code: SSC-063129
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