CAS RN: 1372558-36-5
Chlorantholide E
Product Availability
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2 package records0 with current stock2 grade groups
- Product code: starshine_CAS1372558-36-5
- Purity/Analytical Methods: >99.0%
1372558-36-5 / (4aS,8aS,9S,9aR)-9,9a-dihydroxy-3,5,8a-trimethyl-4,4a,8,9-tetrahydrobenzo[f][1]benzofuran-2,7-dione
Basic Information
CAS
1372558-36-5
Multi CAS
No
Molecular Formula
C15H18O5
Molecular Weight
278.300000
Exact Mass
278.115424
SMILES
CC1=CC(=O)C[C@]2([C@H]1CC3=C(C(=O)O[C@]3([C@H]2O)O)C)C
InChI
InChI=1S/C15H18O5/c1-7-4-9(16)6-14(3)10(7)5-11-8(2)12(17)20-15(11,19)13(14)18/h4,10,13,18-19H,5-6H2,1-3H3/t10-,13-,14-,15+/m0/s1
InChIKey
MNNCBMRTYDNEHU-FBUXBERBSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Fraction Csp3
0.6
H-bond acceptors
5
H-bond donors
2
Molar refractivity
69.34
TPSA
83.83
LogP / Solubility
WLOGP
0.85
MLOGP
0.76
XLogP3
-0.5
Consensus LogP
0.37
Log S (ESOL)
-2.1
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.46
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.18
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.81
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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![CAS 1372719-93-1 (11aR)-10,11,12,13-Tetrahydro-5-hydroxy-3,7-di-9-phenanthrenyl-diindeno[7,1-de:1′,7′-fg][1,3,2]dioxaphosphocin-5-oxide molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1372719-93-1.gif)
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