CAS RN: 81929-44-4
4-PENTYLPHENYL 4-(TRANS-4-PENTYLCYCLOHEXYL)-BENZOATE
Product Availability
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2 package records0 with current stock1 grade group
- Product code: starshine_CAS81929-44-4
- Purity/Analytical Methods: >99.0%
81929-44-4 / (4-pentylphenyl) 4-(4-pentylcyclohexyl)benzoate
Basic Information
CAS
81929-44-4
Multi CAS
No
Molecular Formula
C29H40O2
Molecular Weight
420.600000
Exact Mass
420.302831
InChI
InChI=1S/C29H40O2/c1-3-5-7-9-23-11-15-25(16-12-23)26-17-19-27(20-18-26)29(30)31-28-21-13-24(14-22-28)10-8-6-4-2/h13-14,17-23,25H,3-12,15-16H2,1-2H3
InChIKey
ILPSJDLONAPDJJ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
31
Aromatic heavy atom count
12
Fraction Csp3
0.55
Rotatable bonds
11
H-bond acceptors
2
Molar refractivity
129.91
TPSA
26.3
LogP / Solubility
WLOGP
8.49
MLOGP
7.5
XLogP3
10.7
Consensus LogP
8.9
Log S (ESOL)
-7.36
Class (ESOL)
Insoluble
Log S (Ali)
-9.14
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.76
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)
0.74
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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