CAS RN: 26048-05-5
BEAUVERICIN
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9 package records8 with current stock2 grade groups
- Product code: starshine_CAS26048-05-5
- Purity/Analytical Methods: >99.0%
26048-05-5 / 3,9,15-tribenzyl-4,10,16-trimethyl-6,12,18-tri(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone
Basic Information
CAS
26048-05-5
Multi CAS
No
Molecular Formula
C45H57N3O9
Molecular Weight
783.900000
Exact Mass
783.409480
SMILES
CC(C)C1C(=O)N(C(C(=O)OC(C(=O)N(C(C(=O)OC(C(=O)N(C(C(=O)O1)CC2=CC=CC=C2)C)C(C)C)CC3=CC=CC=C3)C)C(C)C)CC4=CC=CC=C4)C
InChI
InChI=1S/C45H57N3O9/c1-28(2)37-40(49)46(7)35(26-32-21-15-11-16-22-32)44(53)56-39(30(5)6)42(51)48(9)36(27-33-23-17-12-18-24-33)45(54)57-38(29(3)4)41(50)47(8)34(43(52)55-37)25-31-19-13-10-14-20-31/h10-24,28-30,34-39H,25-27H2,1-9H3
InChIKey
GYSCAQFHASJXRS-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
57
Aromatic heavy atom count
18
Fraction Csp3
0.47
Rotatable bonds
9
H-bond acceptors
9
Molar refractivity
214.27
TPSA
139.83
LogP / Solubility
WLOGP
4.91
MLOGP
4.39
XLogP3
8.4
Consensus LogP
5.9
Log S (ESOL)
-7.44
Class (ESOL)
Insoluble
Log S (Ali)
-9.54
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.91
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-4.01
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
9
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