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CAS 123632-39-3 FLUO 3 molecular structure lightbox
CAS RN: 123632-39-3

FLUO 3

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2 package records2 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250509 1mg In stock Guangdong Inquiry
Batchno.20260328 5mg In stock Shanghai Inquiry
  • Product code: starshine_CAS123632-39-3
  • Purity/Analytical Methods: >99.0%
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123632-39-3 / 2-[2-[2-[2-[bis(carboxymethyl)amino]-5-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)phenoxy]ethoxy]-N-(carboxymethyl)-4-methylanilino]acetic acid

Standard CAS: 123632-39-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
123632-39-3
Multi CAS
No
Molecular Formula
C36H30Cl2N2O13
Molecular Weight
769.500000
Exact Mass
768.112494
SMILES
CC1=CC(=C(C=C1)N(CC(=O)O)CC(=O)O)OCCOC2=C(C=CC(=C2)C3=C4C=C(C(=O)C=C4OC5=CC(=C(C=C53)Cl)O)Cl)N(CC(=O)O)CC(=O)O
InChI
InChI=1S/C36H30Cl2N2O13/c1-18-2-4-24(39(14-32(43)44)15-33(45)46)30(8-18)51-6-7-52-31-9-19(3-5-25(31)40(16-34(47)48)17-35(49)50)36-20-10-22(37)26(41)12-28(20)53-29-13-27(42)23(38)11-21(29)36/h2-5,8-13,41H,6-7,14-17H2,1H3,(H,43,44)(H,45,46)(H,47,48)(H,49,50)
InChIKey
OZLGRUXZXMRXGP-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
53
Aromatic heavy atom count
26
Fraction Csp3
0.19
Rotatable bonds
16
H-bond acceptors
11
H-bond donors
5
Molar refractivity
193.36
TPSA
224.58

LogP / Solubility

WLOGP
5.29
MLOGP
4.73
XLogP3
5
Consensus LogP
5.01
Log S (ESOL)
-7.25
Class (ESOL)
Insoluble
Log S (Ali)
-9.69
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.98
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
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.66

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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