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CAS 158985-00-3 L-745,870 TRIHYDROCHLORIDE molecular structure lightbox
CAS RN: 158985-00-3

L-745,870 TRIHYDROCHLORIDE

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260629 100mg / 250mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS158985-00-3
  • Purity/Analytical Methods: >99.0%
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158985-00-3 / 3-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-1H-pyrrolo[2,3-b]pyridine

Standard CAS: 158985-00-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
158985-00-3
Multi CAS
No
Molecular Formula
C18H19ClN4
Molecular Weight
326.800000
Exact Mass
326.129824
SMILES
C1CN(CCN1CC2=CNC3=C2C=CC=N3)C4=CC=C(C=C4)Cl
InChI
InChI=1S/C18H19ClN4/c19-15-3-5-16(6-4-15)23-10-8-22(9-11-23)13-14-12-21-18-17(14)2-1-7-20-18/h1-7,12H,8-11,13H2,(H,20,21)
InChIKey
OGJGQVFWEPNYSB-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
15
Fraction Csp3
0.28
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
95.04
TPSA
35.16

LogP / Solubility

WLOGP
3.54
MLOGP
3.13
XLogP3
3.4
Consensus LogP
3.36
Log S (ESOL)
-4.38
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.79
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.08
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.2

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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