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CAS 1637254-93-3 Afatinib IMpurity I molecular structure lightbox
CAS RN: 1637254-93-3

Afatinib IMpurity I

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250701 50mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1637254-93-3
  • Purity/Analytical Methods: >99.0%
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1637254-93-3 / (E)-4-bromo-N-[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]but-2-enamide

Standard CAS: 1637254-93-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1637254-93-3
Multi CAS
No
Molecular Formula
C22H19BrClFN4O3
Molecular Weight
521.800000
Exact Mass
520.031310
SMILES
C1COC[C@H]1OC2=C(C=C3C(=C2)N=CN=C3NC4=CC(=C(C=C4)F)Cl)NC(=O)/C=C/CBr
InChI
InChI=1S/C22H19BrClFN4O3/c23-6-1-2-21(30)29-19-9-15-18(10-20(19)32-14-5-7-31-11-14)26-12-27-22(15)28-13-3-4-17(25)16(24)8-13/h1-4,8-10,12,14H,5-7,11H2,(H,29,30)(H,26,27,28)/b2-1+/t14-/m0/s1
InChIKey
IQJWAIKYBNTYPG-YUKKFKLSSA-N

Computed Properties

Structural Parameters

Heavy atom count
32
Aromatic heavy atom count
16
Fraction Csp3
0.23
Rotatable bonds
7
H-bond acceptors
6
H-bond donors
2
Molar refractivity
125.65
TPSA
85.37

LogP / Solubility

WLOGP
5.22
MLOGP
4.64
XLogP3
4.4
Consensus LogP
4.75
Log S (ESOL)
-6.27
Class (ESOL)
Insoluble
Log S (Ali)
-7.61
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.23
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
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)
-2.19

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.56
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5

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