CAS RN: 477336-75-7
Ophiopogonanone C
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3 package records1 with current stock2 grade groups
- Product code: starshine_CAS477336-75-7
- Purity/Analytical Methods: >99.0%
477336-75-7 / (3R)-3-(1,3-benzodioxol-5-ylmethyl)-5,7-dihydroxy-6-methyl-4-oxo-2,3-dihydrochromene-8-carbaldehyde
Basic Information
CAS
477336-75-7
Multi CAS
Yes
Molecular Formula
C19H16O7
Molecular Weight
356.300000
Exact Mass
356.089603
InChI
InChI=1S/C19H16O7/c1-9-16(21)12(6-20)19-15(17(9)22)18(23)11(7-24-19)4-10-2-3-13-14(5-10)26-8-25-13/h2-3,5-6,11,21-22H,4,7-8H2,1H3/t11-/m1/s1
InChIKey
AQUXTCZWTTUERG-LLVKDONJSA-N
Computed Properties
Structural Parameters
Heavy atom count
26
Aromatic heavy atom count
12
Fraction Csp3
0.26
Rotatable bonds
3
H-bond acceptors
7
H-bond donors
2
Molar refractivity
89.48
TPSA
102.29
LogP / Solubility
WLOGP
2.38
MLOGP
2.11
XLogP3
3.4
Consensus LogP
2.63
Log S (ESOL)
-3.69
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.2
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.31
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)
-3.2
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
3.5
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