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CAS 129716-58-1 dofequidar molecular structure lightbox
CAS RN: 129716-58-1

dofequidar

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Batchno.20251104 100mg Out of stock Inquiry
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Batchno.20250805 50mg In stock Shanghai Inquiry
Batchno.20250307 5mg / 10mg / 100mg Confirm by inquiry Shanghai 15 business days Inquiry
  • Product code: starshine_CAS129716-58-1
  • Purity/Analytical Methods: >99.0%
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129716-58-1 / 1-[4-(2-hydroxy-3-quinolin-5-yloxypropyl)piperazin-1-yl]-2,2-diphenylethanone

Standard CAS: 129716-58-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
129716-58-1
Multi CAS
No
Molecular Formula
C30H31N3O3
Molecular Weight
481.600000
Exact Mass
481.236542
SMILES
C1CN(CCN1CC(COC2=CC=CC3=C2C=CC=N3)O)C(=O)C(C4=CC=CC=C4)C5=CC=CC=C5
InChI
InChI=1S/C30H31N3O3/c34-25(22-36-28-15-7-14-27-26(28)13-8-16-31-27)21-32-17-19-33(20-18-32)30(35)29(23-9-3-1-4-10-23)24-11-5-2-6-12-24/h1-16,25,29,34H,17-22H2
InChIKey
KLWUUPVJTLHYIM-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
36
Aromatic heavy atom count
22
Fraction Csp3
0.27
Rotatable bonds
8
H-bond acceptors
5
H-bond donors
1
Molar refractivity
140.99
TPSA
65.9

LogP / Solubility

WLOGP
3.95
MLOGP
3.51
XLogP3
4.1
Consensus LogP
3.85
Log S (ESOL)
-5.24
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.36
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)
-2.85

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
5.5

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