CAS RN: 133047-88-8
1-hydroxycyclohexyl-(4-methylphenyl)-methanone
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20260212 | 100g / 500g / 1kg | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS133047-88-8
- Purity/Analytical Methods: >99.0%
133047-88-8 / (1-hydroxycyclohexyl)-(4-methylphenyl)methanone
Basic Information
CAS
133047-88-8
Multi CAS
No
Molecular Formula
C14H18O2
Molecular Weight
218.290000
Exact Mass
218.130680
SMILES
CC1=CC=C(C=C1)C(=O)C2(CCCCC2)O
InChI
InChI=1S/C14H18O2/c1-11-5-7-12(8-6-11)13(15)14(16)9-3-2-4-10-14/h5-8,16H,2-4,9-10H2,1H3
InChIKey
RGBDGFNGYYZOGV-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
63.54
TPSA
37.3
LogP / Solubility
WLOGP
2.87
MLOGP
2.53
XLogP3
2.9
Consensus LogP
2.77
Log S (ESOL)
-3.15
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.42
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.7
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.01
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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