CAS RN: 492-89-7
3-PENTADECYLCATECHOL
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260501 | 5mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS492-89-7
- Purity/Analytical Methods: >99.0%
492-89-7 / 3-pentadecylbenzene-1,2-diol
Basic Information
CAS
492-89-7
Multi CAS
No
Molecular Formula
C21H36O2
Molecular Weight
320.500000
Exact Mass
320.271530
InChI
InChI=1S/C21H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-17-15-18-20(22)21(19)23/h15,17-18,22-23H,2-14,16H2,1H3
InChIKey
DQTMTQZSOJMZSF-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
6
Fraction Csp3
0.71
Rotatable bonds
14
H-bond acceptors
2
H-bond donors
2
Molar refractivity
99.17
TPSA
40.46
LogP / Solubility
WLOGP
6.73
MLOGP
5.94
XLogP3
9
Consensus LogP
7.22
Log S (ESOL)
-5.34
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.05
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.01
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
0.1
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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