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CAS 215303-72-3 4-[4-(4-Fluorophenyl)-1-(3-phenylpropyl)-5-(4-pyridinyl)-1H-imidazol-2-yl]-3-butyn-1-ol molecular structure lightbox
CAS RN: 215303-72-3

4-[4-(4-Fluorophenyl)-1-(3-phenylpropyl)-5-(4-pyridinyl)-1H-imidazol-2-yl]-3-butyn-1-ol

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250711 25mg / 100mg Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS215303-72-3
  • Purity/Analytical Methods: >99.0%
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215303-72-3 / 4-[4-(4-fluorophenyl)-1-(3-phenylpropyl)-5-pyridin-4-ylimidazol-2-yl]but-3-yn-1-ol

Standard CAS: 215303-72-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
215303-72-3
Multi CAS
No
Molecular Formula
C27H24FN3O
Molecular Weight
425.500000
Exact Mass
425.190341
SMILES
C1=CC=C(C=C1)CCCN2C(=NC(=C2C3=CC=NC=C3)C4=CC=C(C=C4)F)C#CCCO
InChI
InChI=1S/C27H24FN3O/c28-24-13-11-22(12-14-24)26-27(23-15-17-29-18-16-23)31(25(30-26)10-4-5-20-32)19-6-9-21-7-2-1-3-8-21/h1-3,7-8,11-18,32H,5-6,9,19-20H2
InChIKey
QSUSKMBNZQHHPA-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
32
Aromatic heavy atom count
23
Fraction Csp3
0.19
Rotatable bonds
7
H-bond acceptors
4
H-bond donors
1
Molar refractivity
124.2
TPSA
50.94

LogP / Solubility

WLOGP
5.12
MLOGP
4.53
XLogP3
4.6
Consensus LogP
4.75
Log S (ESOL)
-5.77
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.74
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.51
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
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.68

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3

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