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CAS 950596-59-5 Erlotinib Impurity 22 molecular structure lightbox
CAS RN: 950596-59-5

Erlotinib Impurity 22

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250417 100mg / 250mg Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS950596-59-5
  • Purity/Analytical Methods: >99.0%
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950596-59-5 / N'-[2-cyano-4,5-bis(2-methoxyethoxy)phenyl]-N,N-dimethylmethanimidamide

Standard CAS: 950596-59-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
950596-59-5
Multi CAS
No
Molecular Formula
C16H23N3O4
Molecular Weight
321.370000
Exact Mass
321.168856
InChI
InChI=1S/C16H23N3O4/c1-19(2)12-18-14-10-16(23-8-6-21-4)15(9-13(14)11-17)22-7-5-20-3/h9-10,12H,5-8H2,1-4H3
InChIKey
DAJSDPMXDPYMCB-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
10
H-bond acceptors
6
Molar refractivity
87.74
TPSA
76.31

LogP / Solubility

WLOGP
1.83
MLOGP
1.63
XLogP3
0.9
Consensus LogP
1.45
Log S (ESOL)
-2.52
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.52
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.47
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.38

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
2.5

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