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CAS RN: 65338-98-9
C-METHYLCALIX[4]RESORCINARENE
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- Product code: starshine_CAS65338-98-9
- Purity/Analytical Methods: >99.0%
65338-98-9 / 2,8,14,20-tetramethylpentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene-4,6,10,12,16,18,22,24-octol
Basic Information
CAS
65338-98-9
Multi CAS
Yes
Molecular Formula
C32H32O8
Molecular Weight
544.600000
Exact Mass
544.209718
InChI
InChI=1S/C32H32O8/c1-13-17-5-19(27(35)9-25(17)33)14(2)21-7-23(31(39)11-29(21)37)16(4)24-8-22(30(38)12-32(24)40)15(3)20-6-18(13)26(34)10-28(20)36/h5-16,33-40H,1-4H3
InChIKey
WGDNYTQTRISCMM-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
40
Aromatic heavy atom count
24
Fraction Csp3
0.25
H-bond acceptors
8
H-bond donors
8
Molar refractivity
149.15
TPSA
161.84
LogP / Solubility
WLOGP
6.25
MLOGP
5.54
XLogP3
6.2
Consensus LogP
6
Log S (ESOL)
-7.6
Class (ESOL)
Insoluble
Log S (Ali)
-8.54
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.39
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.6
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
10
