CAS RN: 73493-60-4
28-deMethyl -β-aMyrone
Product Availability
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2 package records0 with current stock2 grade groups
- Product code: starshine_CAS73493-60-4
- Purity/Analytical Methods: >99.0%
73493-60-4 / (4aR,6aR,6bS,8aR,12aR,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,4a,5,6,7,8,8a,9,10,12,12a,14,14a-tetradecahydropicen-3-one
Basic Information
CAS
73493-60-4
Multi CAS
Yes
Molecular Formula
C29H46O
Molecular Weight
410.700000
Exact Mass
410.354866
InChI
InChI=1S/C29H46O/c1-25(2)14-10-19-11-16-28(6)21(20(19)18-25)8-9-23-27(5)15-13-24(30)26(3,4)22(27)12-17-29(23,28)7/h8,19-20,22-23H,9-18H2,1-7H3/t19-,20-,22+,23-,27+,28-,29-/m1/s1
InChIKey
QQKXTWZLGUEVGX-DICJWPJSSA-N
Computed Properties
Structural Parameters
Heavy atom count
30
Fraction Csp3
0.9
H-bond acceptors
1
Molar refractivity
125.1
TPSA
17.07
LogP / Solubility
WLOGP
7.99
MLOGP
7.05
XLogP3
8.4
Consensus LogP
7.81
Log S (ESOL)
-7.42
Class (ESOL)
Insoluble
Log S (Ali)
-8.69
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.96
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)
0.45
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
7
![CAS 73498-24-5 5-CHLOROBENZO[D]ISOXAZOL-3-YLAMINE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/73498-24-5.gif)
