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CAS 413599-62-9 ZD-4190 molecular structure lightbox
CAS RN: 413599-62-9

ZD-4190

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260201 5mg / 10mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS413599-62-9
  • Purity/Analytical Methods: >99.0%
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413599-62-9 / N-(4-bromo-2-fluorophenyl)-6-methoxy-7-[2-(triazol-1-yl)ethoxy]quinazolin-4-amine

Standard CAS: 413599-62-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
413599-62-9
Multi CAS
Yes
Molecular Formula
BC19H16N6O2Rf
Molecular Weight
459.300000
Exact Mass
458.050210
InChI
InChI=1S/C19H16BrFN6O2/c1-28-17-9-13-16(10-18(17)29-7-6-27-5-4-24-26-27)22-11-23-19(13)25-15-3-2-12(20)8-14(15)21/h2-5,8-11H,6-7H2,1H3,(H,22,23,25)
InChIKey
YBTGTVGEKMZEQX-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
29
Aromatic heavy atom count
21
Fraction Csp3
0.16
Rotatable bonds
7
H-bond acceptors
8
H-bond donors
1
Molar refractivity
108.99
TPSA
86.98

LogP / Solubility

WLOGP
3.95
MLOGP
3.51
XLogP3
3.5
Consensus LogP
3.65
Log S (ESOL)
-5.25
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.18
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.77
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)
-2.71

Drug-likeness / Medicinal Chemistry

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

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