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CAS 2173111-94-7 Ethyl 2-[(2-Cyanoethoxy)(4,4-diphenylcyclohexyloxy)phosphoryloxy]acetate molecular structure lightbox
CAS RN: 2173111-94-7

Ethyl 2-[(2-Cyanoethoxy)(4,4-diphenylcyclohexyloxy)phosphoryloxy]acetate

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260525 100mg Out of stock 15 business days Inquiry
  • Product code: ICTE1268
  • Purity/Analytical Methods: >98.0%(HPLC)
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2173111-94-7 / ethyl 2-[2-cyanoethoxy-(4,4-diphenylcyclohexyl)oxyphosphoryl]oxyacetate

Standard CAS: 2173111-94-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2173111-94-7
Multi CAS
No
Molecular Formula
C25H30NO6P
Molecular Weight
471.500000
Exact Mass
471.181075
SMILES
CCOC(=O)COP(=O)(OCCC#N)OC1CCC(CC1)(C2=CC=CC=C2)C3=CC=CC=C3
InChI
InChI=1S/C25H30NO6P/c1-2-29-24(27)20-31-33(28,30-19-9-18-26)32-23-14-16-25(17-15-23,21-10-5-3-6-11-21)22-12-7-4-8-13-22/h3-8,10-13,23H,2,9,14-17,19-20H2,1H3
InChIKey
YKFCBIQNANZBIM-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
33
Aromatic heavy atom count
12
Fraction Csp3
0.44
Rotatable bonds
11
H-bond acceptors
7
Molar refractivity
123.38
TPSA
94.85

LogP / Solubility

WLOGP
5.55
MLOGP
4.92
XLogP3
4.2
Consensus LogP
4.89
Log S (ESOL)
-5.8
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.43
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.65
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.66

Drug-likeness / Medicinal Chemistry

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

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