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CAS 94513-60-7 7-Prenyljacareubin molecular structure lightbox
CAS RN: 94513-60-7

7-Prenyljacareubin

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251217 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS94513-60-7
  • Purity/Analytical Methods: >99.0%
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94513-60-7 / 5,9,10-trihydroxy-2,2-dimethyl-8-(3-methylbut-2-enyl)pyrano[3,2-b]xanthen-6-one

Standard CAS: 94513-60-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
94513-60-7
Multi CAS
No
Molecular Formula
C23H22O6
Molecular Weight
394.400000
Exact Mass
394.141638
InChI
InChI=1S/C23H22O6/c1-11(2)5-6-12-9-14-20(26)17-16(28-22(14)21(27)18(12)24)10-15-13(19(17)25)7-8-23(3,4)29-15/h5,7-10,24-25,27H,6H2,1-4H3
InChIKey
FKBCRWZDPJSICF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
29
Aromatic heavy atom count
14
Fraction Csp3
0.26
Rotatable bonds
2
H-bond acceptors
6
H-bond donors
3
Molar refractivity
111.86
TPSA
100.13

LogP / Solubility

WLOGP
4.76
MLOGP
4.21
XLogP3
5.3
Consensus LogP
4.76
Log S (ESOL)
-5.51
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.23
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.41
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)
-1.75

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3

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