![CAS 26486-92-0 3H,7H-Pyrano[2,3-c]xanthen-7-one,6,11-dihydroxy-3,3-dimethyl- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/26486-92-0.gif)
CAS RN: 26486-92-0
3H,7H-Pyrano[2,3-c]xanthen-7-one,6,11-dihydroxy-3,3-dimethyl-
Product Availability
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2 package records0 with current stock2 grade groups
- Product code: starshine_CAS26486-92-0
- Purity/Analytical Methods: >99.0%
26486-92-0 / 6,11-dihydroxy-3,3-dimethylpyrano[2,3-c]xanthen-7-one
Basic Information
CAS
26486-92-0
Multi CAS
No
Molecular Formula
C18H14O5
Molecular Weight
310.300000
Exact Mass
310.084124
SMILES
CC1(C=CC2=C(O1)C=C(C3=C2OC4=C(C3=O)C=CC=C4O)O)C
InChI
InChI=1S/C18H14O5/c1-18(2)7-6-9-13(23-18)8-12(20)14-15(21)10-4-3-5-11(19)16(10)22-17(9)14/h3-8,19-20H,1-2H3
InChIKey
XWRLBJDPJRDNKF-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
14
Fraction Csp3
0.17
H-bond acceptors
5
H-bond donors
2
Molar refractivity
87.06
TPSA
79.9
LogP / Solubility
WLOGP
3.54
MLOGP
3.13
XLogP3
3.7
Consensus LogP
3.46
Log S (ESOL)
-4.45
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.66
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.62
Class (SILICOS-IT)
Slightly soluble
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
No
Log Kp (skin permeation)
-2.1
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
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