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CAS 882405-89-2 BBT594 molecular structure lightbox
CAS RN: 882405-89-2

BBT594

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260620 5mg / 10mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS882405-89-2
  • Purity/Analytical Methods: >99.0%
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882405-89-2 / 5-(6-acetamidopyrimidin-4-yl)oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2,3-dihydroindole-1-carboxamide

Standard CAS: 882405-89-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
882405-89-2
Multi CAS
No
Molecular Formula
C28F3H30N7O3
Molecular Weight
569.600000
Exact Mass
569.236222
InChI
InChI=1S/C28H30F3N7O3/c1-18(39)34-25-15-26(33-17-32-25)41-22-5-6-24-19(13-22)7-8-38(24)27(40)35-21-4-3-20(23(14-21)28(29,30)31)16-37-11-9-36(2)10-12-37/h3-6,13-15,17H,7-12,16H2,1-2H3,(H,35,40)(H,32,33,34,39)
InChIKey
VQLNKQZLPGLOSI-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
41
Aromatic heavy atom count
18
Fraction Csp3
0.36
Rotatable bonds
6
H-bond acceptors
7
H-bond donors
2
Molar refractivity
147.14
TPSA
102.93

LogP / Solubility

WLOGP
4.59
MLOGP
4.08
XLogP3
2.9
Consensus LogP
3.86
Log S (ESOL)
-6.19
Class (ESOL)
Insoluble
Log S (Ali)
-7.54
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.89
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)
-2.94

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
5

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