CAS RN: 160623-47-2
1,4,6-Trihydroxy-5-methoxy-7-prenylxanthone
Product Availability
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2 package records0 with current stock2 grade groups
- Product code: starshine_CAS160623-47-2
- Purity/Analytical Methods: >99.0%
160623-47-2 / 1,4,6-trihydroxy-5-methoxy-7-(3-methylbut-2-enyl)xanthen-9-one
Basic Information
CAS
160623-47-2
Multi CAS
No
Molecular Formula
C19H18O6
Molecular Weight
342.300000
Exact Mass
342.110338
SMILES
CC(=CCC1=CC2=C(C(=C1O)OC)OC3=C(C=CC(=C3C2=O)O)O)C
InChI
InChI=1S/C19H18O6/c1-9(2)4-5-10-8-11-16(23)14-12(20)6-7-13(21)18(14)25-17(11)19(24-3)15(10)22/h4,6-8,20-22H,5H2,1-3H3
InChIKey
XOFZQNNUVXEIJS-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
94.67
TPSA
100.13
LogP / Solubility
WLOGP
3.58
MLOGP
3.17
XLogP3
4.3
Consensus LogP
3.68
Log S (ESOL)
-4.43
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.95
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.22
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)
-2.27
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
2.5
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