CAS RN: 56683-56-8
4′-Methoxycarbonylbenzo-15-crown 5-Ether
Product Availability
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2 package records0 with current stock1 grade group
- Product code: ICTM1489
- Purity/Analytical Methods: >96.0%(GC)
56683-56-8 / methyl 2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-triene-17-carboxylate
Basic Information
CAS
56683-56-8
Multi CAS
Yes
Molecular Formula
C16H22O7
Molecular Weight
326.340000
Exact Mass
326.136553
InChI
InChI=1S/C16H22O7/c1-18-16(17)13-2-3-14-15(12-13)23-11-9-21-7-5-19-4-6-20-8-10-22-14/h2-3,12H,4-11H2,1H3
InChIKey
PMGUUVHWCHSZKY-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
6
Fraction Csp3
0.56
Rotatable bonds
1
H-bond acceptors
7
Molar refractivity
81.23
TPSA
72.45
LogP / Solubility
WLOGP
1.29
MLOGP
1.15
XLogP3
0.2
Consensus LogP
0.88
Log S (ESOL)
-2.81
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.17
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-2.98
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.79
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
4
