CAS RN: 613683-50-4
lupuloneC
Product Availability
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2 package records0 with current stock1 grade group
- Product code: starshine_CAS613683-50-4
- Purity/Analytical Methods: >99.0%
613683-50-4 / 4-hydroxy-2-(2-hydroxypropan-2-yl)-7-(3-methylbutanoyl)-5,5-bis(3-methylbut-2-enyl)-2,3-dihydro-1-benzofuran-6-one
Basic Information
CAS
613683-50-4
Multi CAS
No
Molecular Formula
C26H38O5
Molecular Weight
430.600000
Exact Mass
430.271924
InChI
InChI=1S/C26H38O5/c1-15(2)9-11-26(12-10-16(3)4)23(28)18-14-20(25(7,8)30)31-22(18)21(24(26)29)19(27)13-17(5)6/h9-10,17,20,28,30H,11-14H2,1-8H3
InChIKey
LFIUJFSCSONDPE-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
31
Fraction Csp3
0.62
Rotatable bonds
8
H-bond acceptors
5
H-bond donors
2
Molar refractivity
122.47
TPSA
83.83
LogP / Solubility
WLOGP
5.51
MLOGP
4.88
XLogP3
4.6
Consensus LogP
5
Log S (ESOL)
-5.45
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.07
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.99
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.43
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3
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