CAS RN: 273221-67-3
FLUO-4-AM FOR FLUORESCENCE PGE. WITH 5
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- Product code: starshine_CAS273221-67-3
- Purity/Analytical Methods: >99.0%
273221-67-3 / acetyloxymethyl 2-[2-[2-[5-[3-(acetyloxymethoxy)-2,7-difluoro-6-oxoxanthen-9-yl]-2-[bis[2-(acetyloxymethoxy)-2-oxoethyl]amino]phenoxy]ethoxy]-N-[2-(acetyloxymethoxy)-2-oxoethyl]-4-methylanilino]acetate
Basic Information
CAS
273221-67-3
Multi CAS
No
Molecular Formula
C51H50F2N2O23
Molecular Weight
1096.900000
Exact Mass
1096.277242
SMILES
CC1=CC(=C(C=C1)N(CC(=O)OCOC(=O)C)CC(=O)OCOC(=O)C)OCCOC2=C(C=CC(=C2)C3=C4C=C(C(=O)C=C4OC5=CC(=C(C=C53)F)OCOC(=O)C)F)N(CC(=O)OCOC(=O)C)CC(=O)OCOC(=O)C
InChI
InChI=1S/C51H50F2N2O23/c1-28-7-9-39(54(19-47(62)74-24-69-30(3)57)20-48(63)75-25-70-31(4)58)45(13-28)66-11-12-67-46-14-34(8-10-40(46)55(21-49(64)76-26-71-32(5)59)22-50(65)77-27-72-33(6)60)51-35-15-37(52)41(61)17-42(35)78-43-18-44(38(53)16-36(43)51)73-23-68-29(2)56/h7-10,13-18H,11-12,19-27H2,1-6H3
InChIKey
QOMNQGZXFYNBNG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
78
Aromatic heavy atom count
26
Fraction Csp3
0.33
Rotatable bonds
27
H-bond acceptors
25
Molar refractivity
259.21
TPSA
301.08
LogP / Solubility
WLOGP
4.38
MLOGP
3.96
XLogP3
5.5
Consensus LogP
4.61
Log S (ESOL)
-7.86
Class (ESOL)
Insoluble
Log S (Ali)
-11.71
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-13.66
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)
-6.3
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5
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