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CAS 52179-44-9 Graphislactone A molecular structure lightbox
CAS RN: 52179-44-9

Graphislactone A

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260522 1mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS52179-44-9
  • Purity/Analytical Methods: >99.0%
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52179-44-9 / 4,7-dihydroxy-3,9-dimethoxy-1-methylbenzo[c]chromen-6-one

Standard CAS: 52179-44-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
52179-44-9
Multi CAS
Yes
Molecular Formula
C16H14O6
Molecular Weight
302.280000
Exact Mass
302.079038
InChI
InChI=1S/C16H14O6/c1-7-4-11(21-3)14(18)15-12(7)9-5-8(20-2)6-10(17)13(9)16(19)22-15/h4-6,17-18H,1-3H3
InChIKey
SMKUDZVEVLDBSV-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
14
Fraction Csp3
0.19
Rotatable bonds
2
H-bond acceptors
6
H-bond donors
2
Molar refractivity
81.16
TPSA
89.13

LogP / Solubility

WLOGP
2.68
MLOGP
2.37
XLogP3
3.2
Consensus LogP
2.75
Log S (ESOL)
-3.74
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.98
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.09
Class (SILICOS-IT)
Slightly soluble

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
No
Log Kp (skin permeation)
-2.66

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5

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