CAS RN: 64790-68-7
Heraclel acetonide
Product Availability
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2 package records0 with current stock2 grade groups
- Product code: starshine_CAS64790-68-7
- Purity/Analytical Methods: >99.0%
64790-68-7 / 9-[[(4R)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]methoxy]furo[3,2-g]chromen-7-one
Basic Information
CAS
64790-68-7
Multi CAS
Yes
Molecular Formula
C19H20O6
Molecular Weight
344.400000
Exact Mass
344.125988
InChI
InChI=1S/C19H20O6/c1-18(2)13(24-19(3,4)25-18)10-22-17-15-12(7-8-21-15)9-11-5-6-14(20)23-16(11)17/h5-9,13H,10H2,1-4H3/t13-/m1/s1
InChIKey
YCWZUJWUYQAIBF-CYBMUJFWSA-N
Computed Properties
Structural Parameters
Heavy atom count
25
Aromatic heavy atom count
13
Fraction Csp3
0.42
Rotatable bonds
3
H-bond acceptors
6
Molar refractivity
91.87
TPSA
71.04
LogP / Solubility
WLOGP
3.85
MLOGP
3.4
XLogP3
2.8
Consensus LogP
3.35
Log S (ESOL)
-4.59
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.16
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.45
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
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
3.5
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