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CAS 57477-39-1 BRL 54443 molecular structure lightbox
CAS RN: 57477-39-1

BRL 54443

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260417 10mg / 100mg / 500mg Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS57477-39-1
  • Purity/Analytical Methods: >99.0%
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57477-39-1 / 3-(1-methylpiperidin-4-yl)-1H-indol-5-ol

Standard CAS: 57477-39-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
57477-39-1
Multi CAS
No
Molecular Formula
C14H18N2O
Molecular Weight
230.310000
Exact Mass
230.141913
InChI
InChI=1S/C14H18N2O/c1-16-6-4-10(5-7-16)13-9-15-14-3-2-11(17)8-12(13)14/h2-3,8-10,15,17H,4-7H2,1H3
InChIKey
WKNFADCGOAHBPG-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
9
Fraction Csp3
0.43
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
2
Molar refractivity
69.44
TPSA
39.26

LogP / Solubility

WLOGP
2.68
MLOGP
2.36
XLogP3
1.5
Consensus LogP
2.18
Log S (ESOL)
-3.28
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.39
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.5
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.22

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

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