CAS RN: 1001424-68-5
1,4,5,6-Tetrahydroxy-7-prenylxanthone
Product Availability
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2 package records0 with current stock2 grade groups
- Product code: starshine_CAS1001424-68-5
- Purity/Analytical Methods: >99.0%
1001424-68-5 / 1,4,5,6-tetrahydroxy-7-(3-methylbut-2-enyl)xanthen-9-one
1,3,6,7-Tetrahydroxy-8-prenylxanthone | RefChem:906834 | CHEMBL519864
Basic Information
CAS
1001424-68-5
Multi CAS
Yes
Molecular Formula
C18H16O6
Molecular Weight
328.300000
Exact Mass
328.094688
SMILES
CC(=CCC1=CC2=C(C(=C1O)O)OC3=C(C=CC(=C3C2=O)O)O)C
InChI
InChI=1S/C18H16O6/c1-8(2)3-4-9-7-10-15(22)13-11(19)5-6-12(20)18(13)24-17(10)16(23)14(9)21/h3,5-7,19-21,23H,4H2,1-2H3
InChIKey
FPOOJYQXDQYQKU-UHFFFAOYSA-N
Synonyms
1,3,6,7-Tetrahydroxy-8-prenylxanthone
RefChem:906834
CHEMBL519864
2,3,6,8-tetrahydroxy-1-(3-methylbut-2-enyl)xanthen-9-one
MEGxp0_000082
Computed Properties
Structural Parameters
Heavy atom count
24
Aromatic heavy atom count
14
Fraction Csp3
0.17
Rotatable bonds
2
H-bond acceptors
6
H-bond donors
4
Molar refractivity
89.78
TPSA
111.13
LogP / Solubility
WLOGP
3.28
MLOGP
2.9
XLogP3
4
Consensus LogP
3.39
Log S (ESOL)
-4.24
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.62
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.75
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)
-2.4
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
Yes
Synthetic Accessibility
2.5
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