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CAS 879127-07-8 EGFR inhibitor molecular structure lightbox
CAS RN: 879127-07-8

EGFR inhibitor

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  • Product code: starshine_CAS879127-07-8
  • Purity/Analytical Methods: >99.0%
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879127-07-8 / N-[3-[[6-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]phenyl]cyclopropanecarboxamide

Standard CAS: 879127-07-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
879127-07-8
Multi CAS
Yes
Molecular Formula
C21F3H18N5O
Molecular Weight
413.400000
Exact Mass
413.146345
InChI
InChI=1S/C21H18F3N5O/c22-21(23,24)14-3-1-4-15(9-14)27-18-11-19(26-12-25-18)28-16-5-2-6-17(10-16)29-20(30)13-7-8-13/h1-6,9-13H,7-8H2,(H,29,30)(H2,25,26,27,28)
InChIKey
YOHYSYJDKVYCJI-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
30
Aromatic heavy atom count
18
Fraction Csp3
0.19
Rotatable bonds
6
H-bond acceptors
5
H-bond donors
3
Molar refractivity
107.84
TPSA
78.94

LogP / Solubility

WLOGP
5.33
MLOGP
4.72
XLogP3
4.5
Consensus LogP
4.85
Log S (ESOL)
-5.81
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.8
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.49
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.46

Drug-likeness / Medicinal Chemistry

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

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