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CAS 75239-63-3 OPHIOGONANONE A molecular structure lightbox
CAS RN: 75239-63-3

OPHIOGONANONE A

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5 package records1 with current stock2 grade groups
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  • Product code: starshine_CAS75239-63-3
  • Purity/Analytical Methods: >99.0%
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75239-63-3 / 3-(1,3-benzodioxol-5-ylmethyl)-5,7-dihydroxy-6-methyl-2,3-dihydrochromen-4-one

Standard CAS: 75239-63-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
75239-63-3
Multi CAS
Yes
Molecular Formula
C18H16O6
Molecular Weight
328.300000
Exact Mass
328.094688
InChI
InChI=1S/C18H16O6/c1-9-12(19)6-15-16(17(9)20)18(21)11(7-22-15)4-10-2-3-13-14(5-10)24-8-23-13/h2-3,5-6,11,19-20H,4,7-8H2,1H3
InChIKey
QBRLTNYECODTFP-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
24
Aromatic heavy atom count
12
Fraction Csp3
0.28
Rotatable bonds
2
H-bond acceptors
6
H-bond donors
2
Molar refractivity
84.09
TPSA
85.22

LogP / Solubility

WLOGP
2.57
MLOGP
2.28
XLogP3
3.4
Consensus LogP
2.75
Log S (ESOL)
-3.73
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.11
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.17
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)
-2.9

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3.5

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