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CAS 6872-88-4 (+)-Xanthoplanine molecular structure lightbox
CAS RN: 6872-88-4

(+)-Xanthoplanine

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250627 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS6872-88-4
  • Purity/Analytical Methods: >99.0%
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6872-88-4 / 1,2,10-trimethoxy-6,6-dimethyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-6-ium-9-ol

Standard CAS: 6872-88-4 Multi CAS: Yes
Basic Information Physical Properties Computed Properties

Basic Information

CAS
6872-88-4
Multi CAS
Yes
Molecular Formula
C21H26NO4
Molecular Weight
356.400000
Exact Mass
356.186183
InChI
InChI=1S/C21H25NO4/c1-22(2)7-6-12-10-18(25-4)21(26-5)20-14-11-17(24-3)16(23)9-13(14)8-15(22)19(12)20/h9-11,15H,6-8H2,1-5H3/p+1
InChIKey
FGUCOPALAZXICJ-UHFFFAOYSA-O

Physical Properties

Melting Point
207 - 209 °C
Physical Description
Solid
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
26
Aromatic heavy atom count
12
Fraction Csp3
0.43
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
1
Molar refractivity
100.32
TPSA
47.92

LogP / Solubility

WLOGP
3.31
MLOGP
2.94
XLogP3
3.1
Consensus LogP
3.12
Log S (ESOL)
-4.28
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.88
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.09
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.54

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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