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CAS 588706-66-5 Ophiopogonanone E molecular structure lightbox
CAS RN: 588706-66-5

Ophiopogonanone E

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Batchno.20251224 5mg Out of stock Inquiry
  • Product code: starshine_CAS588706-66-5
  • Purity/Analytical Methods: >99.0%
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588706-66-5 / (3R)-5,7-dihydroxy-3-[(2-hydroxy-4-methoxyphenyl)methyl]-8-methoxy-6-methyl-2,3-dihydrochromen-4-one

Standard CAS: 588706-66-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
588706-66-5
Multi CAS
Yes
Molecular Formula
C19H20O7
Molecular Weight
360.400000
Exact Mass
360.120903
InChI
InChI=1S/C19H20O7/c1-9-15(21)14-17(23)11(8-26-18(14)19(25-3)16(9)22)6-10-4-5-12(24-2)7-13(10)20/h4-5,7,11,20-22H,6,8H2,1-3H3
InChIKey
FMFZMWWKEGLLRS-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
26
Aromatic heavy atom count
12
Fraction Csp3
0.32
Rotatable bonds
4
H-bond acceptors
7
H-bond donors
3
Molar refractivity
92.74
TPSA
105.45

LogP / Solubility

WLOGP
2.56
MLOGP
2.27
XLogP3
3.2
Consensus LogP
2.68
Log S (ESOL)
-3.77
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.37
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.61
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
Yes
Log Kp (skin permeation)
-3.1

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3

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