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CAS 705946-27-6 XL999 molecular structure lightbox
CAS RN: 705946-27-6

XL999

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251210 5mg / 10mg / 25mg / 50mg Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS705946-27-6
  • Purity/Analytical Methods: >99.0%
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705946-27-6 / (3Z)-5-[(1-ethylpiperidin-4-yl)amino]-3-[(3-fluorophenyl)-(5-methyl-1H-imidazol-2-yl)methylidene]-1H-indol-2-one

Standard CAS: 705946-27-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
705946-27-6
Multi CAS
Yes
Molecular Formula
C26FH28N5O
Molecular Weight
445.500000
Exact Mass
445.227789
InChI
InChI=1S/C26H28FN5O/c1-3-32-11-9-19(10-12-32)30-20-7-8-22-21(14-20)24(26(33)31-22)23(25-28-15-16(2)29-25)17-5-4-6-18(27)13-17/h4-8,13-15,19,30H,3,9-12H2,1-2H3,(H,28,29)(H,31,33)/b24-23-
InChIKey
DMQYDVBIPXAAJA-VHXPQNKSSA-N

Computed Properties

Structural Parameters

Heavy atom count
33
Aromatic heavy atom count
17
Fraction Csp3
0.31
Rotatable bonds
5
H-bond acceptors
4
H-bond donors
3
Molar refractivity
129.47
TPSA
73.05

LogP / Solubility

WLOGP
4.66
MLOGP
4.13
XLogP3
4.4
Consensus LogP
4.4
Log S (ESOL)
-5.59
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.58
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.03
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)
-2.13

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
3.5

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