![CAS 572-96-3 [R-[R*,R*-(E)]]-2-methyl-3-(3,7,11,15-tetramethylhexadec-2-enyl)naphthalene-1,4-diol molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/572-96-3.gif)
CAS RN: 572-96-3
[R-[R*,R*-(E)]]-2-methyl-3-(3,7,11,15-tetramethylhexadec-2-enyl)naphthalene-1,4-diol
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250330 | 25mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS572-96-3
- Purity/Analytical Methods: >99.0%
572-96-3 / 2-methyl-3-(3,7,11,15-tetramethylhexadec-2-enyl)naphthalene-1,4-diol
Basic Information
CAS
572-96-3
Multi CAS
Yes
Molecular Formula
C31H48O2
Molecular Weight
452.700000
Exact Mass
452.365431
InChI
InChI=1S/C31H48O2/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-27-26(6)30(32)28-18-7-8-19-29(28)31(27)33/h7-8,18-20,22-24,32-33H,9-17,21H2,1-6H3
InChIKey
BUFJIHPUGZHTHL-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
33
Aromatic heavy atom count
10
Fraction Csp3
0.61
Rotatable bonds
14
H-bond acceptors
2
H-bond donors
2
Molar refractivity
144.19
TPSA
40.46
LogP / Solubility
WLOGP
9.49
MLOGP
8.38
XLogP3
11.9
Consensus LogP
9.92
Log S (ESOL)
-7.92
Class (ESOL)
Insoluble
Log S (Ali)
-10.12
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-12.16
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
1.25
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5
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