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CAS 20245-39-0 1,3,7-Trihydroxy-2-prenylxanthone molecular structure lightbox
CAS RN: 20245-39-0

1,3,7-Trihydroxy-2-prenylxanthone

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2 package records0 with current stock2 grade groups
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Batchno.20250521 5mg Out of stock 30 business days Inquiry
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  • Product code: starshine_CAS20245-39-0
  • Purity/Analytical Methods: >99.0%
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20245-39-0 / 1,3,7-trihydroxy-2-(3-methylbut-2-enyl)xanthen-9-one

Standard CAS: 20245-39-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
20245-39-0
Multi CAS
No
Molecular Formula
C18H16O5
Molecular Weight
312.300000
Exact Mass
312.099774
SMILES
CC(=CCC1=C(C2=C(C=C1O)OC3=C(C2=O)C=C(C=C3)O)O)C
InChI
InChI=1S/C18H16O5/c1-9(2)3-5-11-13(20)8-15-16(17(11)21)18(22)12-7-10(19)4-6-14(12)23-15/h3-4,6-8,19-21H,5H2,1-2H3
InChIKey
FLWKTILHZPCXDW-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
14
Fraction Csp3
0.17
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
3
Molar refractivity
88.12
TPSA
90.9

LogP / Solubility

WLOGP
3.57
MLOGP
3.16
XLogP3
4.4
Consensus LogP
3.71
Log S (ESOL)
-4.34
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.7
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.89
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)
-2.09

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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