![CAS 83002-04-4 5-(1,1-DIMETHYLHEPTYL)-2-[5-HYDROXY-2-(3-HYDROXYPROPYL)CYCLOHEXYL]PHENOL molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/83002-04-4.gif)
CAS RN: 83002-04-4
5-(1,1-DIMETHYLHEPTYL)-2-[5-HYDROXY-2-(3-HYDROXYPROPYL)CYCLOHEXYL]PHENOL
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.20260312 | 5mg | In stock | Shanghai, Guangdong, Chongqing | Inquiry |
- Product code: starshine_CAS83002-04-4
- Purity/Analytical Methods: >99.0%
83002-04-4 / 2-[(1R,2R,5R)-5-hydroxy-2-(3-hydroxypropyl)cyclohexyl]-5-(2-methyloctan-2-yl)phenol
Basic Information
CAS
83002-04-4
Multi CAS
Yes
Molecular Formula
C24H40O3
Molecular Weight
376.600000
Exact Mass
376.297745
InChI
InChI=1S/C24H40O3/c1-4-5-6-7-14-24(2,3)19-11-13-21(23(27)16-19)22-17-20(26)12-10-18(22)9-8-15-25/h11,13,16,18,20,22,25-27H,4-10,12,14-15,17H2,1-3H3/t18-,20-,22-/m1/s1
InChIKey
YNZFFALZMRAPHQ-SYYKKAFVSA-N
Computed Properties
Structural Parameters
Heavy atom count
27
Aromatic heavy atom count
6
Fraction Csp3
0.75
Rotatable bonds
10
H-bond acceptors
3
H-bond donors
3
Molar refractivity
112.3
TPSA
60.69
LogP / Solubility
WLOGP
5.66
MLOGP
5
XLogP3
6.1
Consensus LogP
5.59
Log S (ESOL)
-5.24
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.73
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8
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
Yes
Log Kp (skin permeation)
-1
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4
