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CAS 2223677-64-1 Afatinib Impurity des-EJA molecular structure lightbox
CAS RN: 2223677-64-1

Afatinib Impurity des-EJA

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260616 50mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS2223677-64-1
  • Purity/Analytical Methods: >99.0%
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2223677-64-1 / (E)-N-[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]but-2-enamide

Standard CAS: 2223677-64-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2223677-64-1
Multi CAS
No
Molecular Formula
C22H20ClFN4O3
Molecular Weight
442.900000
Exact Mass
442.120796
SMILES
C/C=C/C(=O)NC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC(=C(C=C3)F)Cl)O[C@H]4CCOC4
InChI
InChI=1S/C22H20ClFN4O3/c1-2-3-21(29)28-19-9-15-18(10-20(19)31-14-6-7-30-11-14)25-12-26-22(15)27-13-4-5-17(24)16(23)8-13/h2-5,8-10,12,14H,6-7,11H2,1H3,(H,28,29)(H,25,26,27)/b3-2+/t14-/m0/s1
InChIKey
IRSLBGKNPBBZSA-HSWBROFVSA-N

Computed Properties

Structural Parameters

Heavy atom count
31
Aromatic heavy atom count
16
Fraction Csp3
0.23
Rotatable bonds
6
H-bond acceptors
6
H-bond donors
2
Molar refractivity
117.53
TPSA
85.37

LogP / Solubility

WLOGP
4.85
MLOGP
4.3
XLogP3
4.2
Consensus LogP
4.45
Log S (ESOL)
-5.63
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.69
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.28
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.98

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5

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