CAS RN: 72463-77-5
Praeruptorin E
Product Availability
Choose a grade to view its available package options.
2 package records1 with current stock1 grade group
- Product code: starshine_CAS72463-77-5
- Purity/Analytical Methods: >99.0%
72463-77-5 / [(9R,10R)-8,8-dimethyl-10-(3-methylbutanoyloxy)-2-oxo-9,10-dihydropyrano[2,3-f]chromen-9-yl] 2-methylbut-2-enoate
Basic Information
CAS
72463-77-5
Multi CAS
Yes
Molecular Formula
C24H28O7
Molecular Weight
428.500000
Exact Mass
428.183503
InChI
InChI=1S/C24H28O7/c1-7-14(4)23(27)30-22-21(29-18(26)12-13(2)3)19-16(31-24(22,5)6)10-8-15-9-11-17(25)28-20(15)19/h7-11,13,21-22H,12H2,1-6H3/t21-,22-/m1/s1
InChIKey
UFUVJROSOIXJGR-FGZHOGPDSA-N
Computed Properties
Structural Parameters
Heavy atom count
31
Aromatic heavy atom count
10
Fraction Csp3
0.46
Rotatable bonds
5
H-bond acceptors
7
Molar refractivity
114.79
TPSA
92.04
LogP / Solubility
WLOGP
4.47
MLOGP
3.96
XLogP3
4.4
Consensus LogP
4.28
Log S (ESOL)
-5.22
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.3
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.76
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.16
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5
Customers Also Viewed
-
(S)-BENZYL 2-((TERT-BUTOXYCARBONYL)AMINO)-5-(DIMETHYLAMINO)-5-OXOPENTANOATE
- CAS RN: 72468-46-3
- Product Code: SSC-181952
-
-
-
-
3-Butynyl Methanesulfonate
- CAS RN: 72486-09-0
- Product Code: starshine_CAS72486-09-0
- Purity/Analytical method: >99.0%
-
