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CAS 81226-60-0 L 741626 molecular structure lightbox
CAS RN: 81226-60-0

L 741626

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251219 5mg / 10mg / 25mg / 100mg Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS81226-60-0
  • Purity/Analytical Methods: >99.0%
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81226-60-0 / 4-(4-chlorophenyl)-1-(1H-indol-3-ylmethyl)piperidin-4-ol

Standard CAS: 81226-60-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
81226-60-0
Multi CAS
Yes
Molecular Formula
C20H21CLN2O
Molecular Weight
340.800000
Exact Mass
340.134241
InChI
InChI=1S/C20H21ClN2O/c21-17-7-5-16(6-8-17)20(24)9-11-23(12-10-20)14-15-13-22-19-4-2-1-3-18(15)19/h1-8,13,22,24H,9-12,14H2
InChIKey
LLBLNMUONVVVPG-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
24
Aromatic heavy atom count
15
Fraction Csp3
0.3
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
2
Molar refractivity
98.16
TPSA
39.26

LogP / Solubility

WLOGP
4.3
MLOGP
3.81
XLogP3
3.7
Consensus LogP
3.94
Log S (ESOL)
-4.93
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.46
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.81
Class (SILICOS-IT)
Slightly soluble

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
No
Log Kp (skin permeation)
-1.74

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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