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CAS 153653-30-6 Dofequidar fuMarate molecular structure lightbox
CAS RN: 153653-30-6

Dofequidar fuMarate

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250816 5mg / 10mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS153653-30-6
  • Purity/Analytical Methods: >99.0%
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153653-30-6 / (E)-but-2-enedioic acid;1-[4-(2-hydroxy-3-quinolin-5-yloxypropyl)piperazin-1-yl]-2,2-diphenylethanone

Standard CAS: 153653-30-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
153653-30-6
Multi CAS
No
Molecular Formula
C34H35N3O7
Molecular Weight
597.700000
Exact Mass
597.247500
SMILES
C1CN(CCN1CC(COC2=CC=CC3=C2C=CC=N3)O)C(=O)C(C4=CC=CC=C4)C5=CC=CC=C5.C(=C/C(=O)O)\C(=O)O
InChI
InChI=1S/C30H31N3O3.C4H4O4/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;5-3(6)1-2-4(7)8/h1-16,25,29,34H,17-22H2;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKey
QIAVTDQTRFYXSD-WLHGVMLRSA-N

Computed Properties

Structural Parameters

Heavy atom count
44
Aromatic heavy atom count
22
Fraction Csp3
0.24
Rotatable bonds
10
H-bond acceptors
7
H-bond donors
3
Molar refractivity
165.4
TPSA
140.5

LogP / Solubility

WLOGP
3.66
MLOGP
3.27
XLogP3
3.66
Consensus LogP
3.53
Log S (ESOL)
-5.56
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.11
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.78
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.77

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5.5

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