CAS RN: 81740-07-0
Praeruptorin B
Product Availability
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2 package records1 with current stock2 grade groups
- Product code: starshine_CAS81740-07-0
- Purity/Analytical Methods: >99.0%
81740-07-0 / [8,8-dimethyl-9-(2-methylbut-2-enoyloxy)-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl] 2-methylbut-2-enoate
Basic Information
CAS
81740-07-0
Multi CAS
Yes
Molecular Formula
C24H26O7
Molecular Weight
426.500000
Exact Mass
426.167853
InChI
InChI=1S/C24H26O7/c1-7-13(3)22(26)29-20-18-16(11-9-15-10-12-17(25)28-19(15)18)31-24(5,6)21(20)30-23(27)14(4)8-2/h7-12,20-21H,1-6H3/b13-7+,14-8+
InChIKey
PNTWXEIQXBRCPS-FNCQTZNRSA-N
Computed Properties
Structural Parameters
Heavy atom count
31
Aromatic heavy atom count
10
Fraction Csp3
0.38
Rotatable bonds
4
H-bond acceptors
7
Molar refractivity
114.77
TPSA
92.04
LogP / Solubility
WLOGP
4.39
MLOGP
3.89
XLogP3
4.3
Consensus LogP
4.19
Log S (ESOL)
-5.23
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.23
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.56
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)
-2.2
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
