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CAS 1253697-93-6 (2-p-tolyl-1H-imidazol-5-yl)(3,4,5-trimethoxyphenyl)methanone molecular structure lightbox
CAS RN: 1253697-93-6

(2-p-tolyl-1H-imidazol-5-yl)(3,4,5-trimethoxyphenyl)methanone

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260518 100mg / 250mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1253697-93-6
  • Purity/Analytical Methods: >99.0%
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1253697-93-6 / [2-(4-methylphenyl)-1H-imidazol-5-yl]-(3,4,5-trimethoxyphenyl)methanone

Standard CAS: 1253697-93-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1253697-93-6
Multi CAS
No
Molecular Formula
C20H20N2O4
Molecular Weight
352.400000
Exact Mass
352.142307
SMILES
CC1=CC=C(C=C1)C2=NC=C(N2)C(=O)C3=CC(=C(C(=C3)OC)OC)OC
InChI
InChI=1S/C20H20N2O4/c1-12-5-7-13(8-6-12)20-21-11-15(22-20)18(23)14-9-16(24-2)19(26-4)17(10-14)25-3/h5-11H,1-4H3,(H,21,22)
InChIKey
NQHVDNDKHQBFKP-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
26
Aromatic heavy atom count
17
Fraction Csp3
0.2
Rotatable bonds
6
H-bond acceptors
5
H-bond donors
1
Molar refractivity
98.29
TPSA
73.44

LogP / Solubility

WLOGP
3.64
MLOGP
3.22
XLogP3
3.7
Consensus LogP
3.52
Log S (ESOL)
-4.41
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.08
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.69
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.28

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5

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