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CAS 517885-72-2 Dehydroglyasperin D molecular structure lightbox
CAS RN: 517885-72-2

Dehydroglyasperin D

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250614 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS517885-72-2
  • Purity/Analytical Methods: >99.0%
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517885-72-2 / 4-[5,7-dimethoxy-6-(3-methylbut-2-enyl)-2H-chromen-3-yl]benzene-1,3-diol

Standard CAS: 517885-72-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
517885-72-2
Multi CAS
Yes
Molecular Formula
C22H24O5
Molecular Weight
368.400000
Exact Mass
368.162374
InChI
InChI=1S/C22H24O5/c1-13(2)5-7-17-20(25-3)11-21-18(22(17)26-4)9-14(12-27-21)16-8-6-15(23)10-19(16)24/h5-6,8-11,23-24H,7,12H2,1-4H3
InChIKey
QHJJASRUTXHRAL-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
27
Aromatic heavy atom count
12
Fraction Csp3
0.27
Rotatable bonds
5
H-bond acceptors
5
H-bond donors
2
Molar refractivity
105.82
TPSA
68.15

LogP / Solubility

WLOGP
4.56
MLOGP
4.03
XLogP3
4.6
Consensus LogP
4.4
Log S (ESOL)
-4.99
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.87
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.44
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.73

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
2.5

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