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CAS 199851-52-0 Isocudraniaxanthone B molecular structure lightbox
CAS RN: 199851-52-0

Isocudraniaxanthone B

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2 package records0 with current stock2 grade groups
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250908 5mg Out of stock 30 business days Inquiry
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251111 5mg Out of stock Inquiry
  • Product code: starshine_CAS199851-52-0
  • Purity/Analytical Methods: >99.0%
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199851-52-0 / 1,5,6-trihydroxy-3-methoxy-4-(2-methylbut-3-en-2-yl)xanthen-9-one

Standard CAS: 199851-52-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
199851-52-0
Multi CAS
No
Molecular Formula
C19H18O6
Molecular Weight
342.300000
Exact Mass
342.110338
SMILES
CC(C)(C=C)C1=C(C=C(C2=C1OC3=C(C2=O)C=CC(=C3O)O)O)OC
InChI
InChI=1S/C19H18O6/c1-5-19(2,3)14-12(24-4)8-11(21)13-15(22)9-6-7-10(20)16(23)17(9)25-18(13)14/h5-8,20-21,23H,1H2,2-4H3
InChIKey
PELOBHLTYBBGDO-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
25
Aromatic heavy atom count
14
Fraction Csp3
0.21
Rotatable bonds
3
H-bond acceptors
6
H-bond donors
3
Molar refractivity
94.76
TPSA
100.13

LogP / Solubility

WLOGP
3.54
MLOGP
3.13
XLogP3
4.4
Consensus LogP
3.69
Log S (ESOL)
-4.41
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.92
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.18
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)
-2.3

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
2.5

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