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CAS 172875-59-1 N-Trityl Olmesartan Ethyl Ester molecular structure lightbox
CAS RN: 172875-59-1

N-Trityl Olmesartan Ethyl Ester

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251208 100mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS172875-59-1
  • Purity/Analytical Methods: >99.0%
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172875-59-1 / ethyl 5-(2-hydroxypropan-2-yl)-2-propyl-3-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate

Standard CAS: 172875-59-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
172875-59-1
Multi CAS
No
Molecular Formula
C45H44N6O3
Molecular Weight
716.900000
Exact Mass
716.347489
SMILES
CCCC1=NC(=C(N1CC2=CC=C(C=C2)C3=CC=CC=C3C4=NN(N=N4)C(C5=CC=CC=C5)(C6=CC=CC=C6)C7=CC=CC=C7)C(=O)OCC)C(C)(C)O
InChI
InChI=1S/C45H44N6O3/c1-5-18-39-46-41(44(3,4)53)40(43(52)54-6-2)50(39)31-32-27-29-33(30-28-32)37-25-16-17-26-38(37)42-47-49-51(48-42)45(34-19-10-7-11-20-34,35-21-12-8-13-22-35)36-23-14-9-15-24-36/h7-17,19-30,53H,5-6,18,31H2,1-4H3
InChIKey
PKLGOYACZYXKDL-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
54
Aromatic heavy atom count
40
Fraction Csp3
0.22
Rotatable bonds
13
H-bond acceptors
9
H-bond donors
1
Molar refractivity
209.82
TPSA
107.95

LogP / Solubility

WLOGP
8.45
MLOGP
7.5
XLogP3
9.4
Consensus LogP
8.45
Log S (ESOL)
-9.3
Class (ESOL)
Insoluble
Log S (Ali)
-11.54
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-12.89
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.09

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
6

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