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CAS 136083-92-6 1,2,3-Trimethoxy-7-hydroxyxanthone molecular structure lightbox
CAS RN: 136083-92-6

1,2,3-Trimethoxy-7-hydroxyxanthone

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260111 5mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS136083-92-6
  • Purity/Analytical Methods: >99.0%
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136083-92-6 / 7-hydroxy-1,2,3-trimethoxyxanthen-9-one

Standard CAS: 136083-92-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
136083-92-6
Multi CAS
No
Molecular Formula
C16H14O6
Molecular Weight
302.280000
Exact Mass
302.079038
SMILES
COC1=C(C(=C2C(=C1)OC3=C(C2=O)C=C(C=C3)O)OC)OC
InChI
InChI=1S/C16H14O6/c1-19-12-7-11-13(16(21-3)15(12)20-2)14(18)9-6-8(17)4-5-10(9)22-11/h4-7,17H,1-3H3
InChIKey
PLTRADDVONOEAX-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
14
Fraction Csp3
0.19
Rotatable bonds
3
H-bond acceptors
6
H-bond donors
1
Molar refractivity
81.31
TPSA
78.13

LogP / Solubility

WLOGP
2.68
MLOGP
2.37
XLogP3
2.5
Consensus LogP
2.52
Log S (ESOL)
-3.67
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.97
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.21
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
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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