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CAS 1134822-07-3 Kalydeco hydrate molecular structure lightbox
CAS RN: 1134822-07-3

Kalydeco hydrate

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260501 5mg / 10mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS1134822-07-3
  • Purity/Analytical Methods: >99.0%
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1134822-07-3 / N-(2,4-ditert-butyl-5-hydroxyphenyl)-4-oxo-1H-quinoline-3-carboxamide;hydrate

Ivacaftor hydrate | Ivacaftor (hydrate) | VX-770 hydrate

Standard CAS: 1134822-07-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1134822-07-3
Multi CAS
Yes
Molecular Formula
C24H30N2O4
Molecular Weight
410.500000
Exact Mass
410.220557
SMILES
CC(C)(C)C1=CC(=C(C=C1NC(=O)C2=CNC3=CC=CC=C3C2=O)O)C(C)(C)C.O
InChI
InChI=1S/C24H28N2O3.H2O/c1-23(2,3)16-11-17(24(4,5)6)20(27)12-19(16)26-22(29)15-13-25-18-10-8-7-9-14(18)21(15)28;/h7-13,27H,1-6H3,(H,25,28)(H,26,29);1H2
InChIKey
MYELKYHBCRDZNH-UHFFFAOYSA-N
Synonyms
Ivacaftor hydrate Ivacaftor (hydrate) VX-770 hydrate N-(2,4-ditert-butyl-5-hydroxyphenyl)-4-oxo-1H-quinoline-3-carboxamide;hydrate Kalydeco hydrate

Computed Properties

Structural Parameters

Heavy atom count
30
Aromatic heavy atom count
16
Fraction Csp3
0.33
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
3
Molar refractivity
121.64
TPSA
113.69

LogP / Solubility

WLOGP
4.26
MLOGP
3.77
XLogP3
4.26
Consensus LogP
4.1
Log S (ESOL)
-5.33
Class (ESOL)
Slightly soluble
Log S (Ali)
-6
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.1
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.2

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5

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