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CAS 91225-15-9 4-Methylphenyl trans-4-(4-pentylcyclohexyl)benzoate molecular structure lightbox
CAS RN: 91225-15-9

4-Methylphenyl trans-4-(4-pentylcyclohexyl)benzoate

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250615 5g Out of stock 15 business days Inquiry
  • Product code: starshine_CAS91225-15-9
  • Purity/Analytical Methods: >99.0%
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91225-15-9 / (4-methylphenyl) 4-(4-pentylcyclohexyl)benzoate

Standard CAS: 91225-15-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
91225-15-9
Multi CAS
No
Molecular Formula
C25H32O2
Molecular Weight
364.500000
Exact Mass
364.240230
InChI
InChI=1S/C25H32O2/c1-3-4-5-6-20-9-11-21(12-10-20)22-13-15-23(16-14-22)25(26)27-24-17-7-19(2)8-18-24/h7-8,13-18,20-21H,3-6,9-12H2,1-2H3
InChIKey
GTJATSCGEHUKEH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
27
Aromatic heavy atom count
12
Fraction Csp3
0.48
Rotatable bonds
7
H-bond acceptors
2
Molar refractivity
111.42
TPSA
26.3

LogP / Solubility

WLOGP
7.07
MLOGP
6.24
XLogP3
8.7
Consensus LogP
7.34
Log S (ESOL)
-6.42
Class (ESOL)
Insoluble
Log S (Ali)
-7.65
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.74
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
0.07

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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