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CAS 83382-71-2 Praeruptorin C, Analytical reference molecular structure lightbox
CAS RN: 83382-71-2

Praeruptorin C, Analytical reference

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Batchno.20250602 20mg In stock Shanghai Inquiry
  • Product code: LINP889798
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83382-71-2 / [(9R,10R)-8,8-dimethyl-10-(3-methylbutanoyloxy)-2-oxo-9,10-dihydropyrano[2,3-f]chromen-9-yl] (Z)-2-methylbut-2-enoate

Standard CAS: 83382-71-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
83382-71-2
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/b14-7-/t21-,22-/m1/s1
InChIKey
UFUVJROSOIXJGR-IULGZIFLSA-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

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