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CAS 67914-69-6 ELUBIOL molecular structure lightbox
CAS RN: 67914-69-6

ELUBIOL

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251112 1g / 5g / 25g / 100g Confirm by inquiry Shanghai, Shandong Inquiry
  • Product code: starshine_CAS67914-69-6
  • Purity/Analytical Methods: >99.0%
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67914-69-6 / ethyl 4-[4-[[(2R,4S)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazine-1-carboxylate

Standard CAS: 67914-69-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
67914-69-6
Multi CAS
Yes
Molecular Formula
C27H30CL2N4O5
Molecular Weight
561.500000
Exact Mass
560.159326
InChI
InChI=1S/C27H30Cl2N4O5/c1-2-35-26(34)33-13-11-32(12-14-33)21-4-6-22(7-5-21)36-16-23-17-37-27(38-23,18-31-10-9-30-19-31)24-8-3-20(28)15-25(24)29/h3-10,15,19,23H,2,11-14,16-18H2,1H3/t23-,27-/m0/s1
InChIKey
VEVFSWCSRVJBSM-HOFKKMOUSA-N

Computed Properties

Structural Parameters

Heavy atom count
38
Aromatic heavy atom count
17
Fraction Csp3
0.41
Rotatable bonds
8
H-bond acceptors
8
Molar refractivity
143.94
TPSA
78.29

LogP / Solubility

WLOGP
4.82
MLOGP
4.28
XLogP3
5.1
Consensus LogP
4.73
Log S (ESOL)
-6.16
Class (ESOL)
Insoluble
Log S (Ali)
-7.64
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.27
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.73

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Leadlikeness
No
Synthetic Accessibility
6

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