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CAS 1133425-75-8 CGP-72670-d4 molecular structure lightbox
CAS RN: 1133425-75-8

CGP-72670-d4

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251210 1mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS1133425-75-8
  • Purity/Analytical Methods: >99.0%
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1133425-75-8 / 4-[3,5-bis(2-hydroxyphenyl)-1,2,4-triazol-1-yl]-2,3,5,6-tetradeuteriobenzoic acid

Deferasirox | Exjade | ICL 670

Standard CAS: 1133425-75-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1133425-75-8
Multi CAS
Yes
Molecular Formula
C21H15N3O4
Molecular Weight
377.400000
Exact Mass
377.131363
SMILES
[2H]C1=C(C(=C(C(=C1C(=O)O)[2H])[2H])N2C(=NC(=N2)C3=CC=CC=C3O)C4=CC=CC=C4O)[2H]
InChI
InChI=1S/C21H15N3O4/c25-17-7-3-1-5-15(17)19-22-20(16-6-2-4-8-18(16)26)24(23-19)14-11-9-13(10-12-14)21(27)28/h1-12,25-26H,(H,27,28)/i9D,10D,11D,12D
InChIKey
BOFQWVMAQOTZIW-IRYCTXJYSA-N
Synonyms
Deferasirox Exjade ICL 670 ICL-670A ICL-670

Computed Properties

Structural Parameters

Heavy atom count
28
Aromatic heavy atom count
23
Rotatable bonds
4
H-bond acceptors
6
H-bond donors
3
Molar refractivity
102.52
TPSA
108.47

LogP / Solubility

WLOGP
3.71
MLOGP
3.29
XLogP3
3.8
Consensus LogP
3.6
Log S (ESOL)
-4.84
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.3
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.65
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.36

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3

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