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CAS 890129-26-7 BGG463 molecular structure lightbox
CAS RN: 890129-26-7

BGG463

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250606 5mg / 10mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS890129-26-7
  • Purity/Analytical Methods: >99.0%
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890129-26-7 / 6-(6-acetamidopyrimidin-4-yl)oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide

Standard CAS: 890129-26-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
890129-26-7
Multi CAS
No
Molecular Formula
C30F3H29N6O3
Molecular Weight
578.600000
Exact Mass
578.225323
InChI
InChI=1S/C30H29F3N6O3/c1-19(40)36-27-16-28(35-18-34-27)42-23-8-9-24-20(14-23)4-3-5-25(24)29(41)37-22-7-6-21(26(15-22)30(31,32)33)17-39-12-10-38(2)11-13-39/h3-9,14-16,18H,10-13,17H2,1-2H3,(H,37,41)(H,34,35,36,40)
InChIKey
MZZJNOOADWVFPD-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
42
Aromatic heavy atom count
22
Fraction Csp3
0.27
Rotatable bonds
7
H-bond acceptors
7
H-bond donors
2
Molar refractivity
152.53
TPSA
99.69

LogP / Solubility

WLOGP
5.4
MLOGP
4.8
XLogP3
4.2
Consensus LogP
4.8
Log S (ESOL)
-6.75
Class (ESOL)
Insoluble
Log S (Ali)
-8.2
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.74
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)
-2.42

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.56
Leadlikeness
No
Synthetic Accessibility
5

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