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: ≥98%
- 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 | ≥98% | 0 Out of Stock | Shanghai | Inquiry |
25570-02-9 / 1-(3,5-dimethylphenyl)-3,5-dimethylbenzene
Basic Information
CAS
25570-02-9
Multi CAS
No
Molecular Formula
C16H18
Molecular Weight
210.310000
Exact Mass
210.140851
SMILES
CC1=CC(=CC(=C1)C2=CC(=CC(=C2)C)C)C
InChI
InChI=1S/C16H18/c1-11-5-12(2)8-15(7-11)16-9-13(3)6-14(4)10-16/h5-10H,1-4H3
InChIKey
CMZYGFLOKOQMKF-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
12
Fraction Csp3
0.25
Rotatable bonds
1
Molar refractivity
70.83
TPSA
0.0000
LogP / Solubility
WLOGP
4.59
MLOGP
4.04
XLogP3
5
Consensus LogP
4.54
Log S (ESOL)
-4.52
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.6
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.95
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)
-0.75
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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