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CAS 1031336-66-9 Cyclohexaneacetic acid, 4-phenyl-, ethyl ester, trans- molecular structure lightbox
CAS RN: 1031336-66-9

Cyclohexaneacetic acid, 4-phenyl-, ethyl ester, trans-

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  • Product code: starshine_CAS1031336-66-9
  • Purity/Analytical Methods: >99.0%
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1031336-66-9 / ethyl 2-(4-phenylcyclohexyl)acetate

Ethyl 2-(4-phenylcyclohexyl)acetate | Ethyl (trans-4-phenylcyclohexyl)acetate | Ethyl 2-((1R,4R)-4-phenylcyclohexyl)acetate

Standard CAS: 1031336-66-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1031336-66-9
Multi CAS
No
Molecular Formula
C16H22O2
Molecular Weight
246.340000
Exact Mass
246.161980
SMILES
CCOC(=O)CC1CCC(CC1)C2=CC=CC=C2
InChI
InChI=1S/C16H22O2/c1-2-18-16(17)12-13-8-10-15(11-9-13)14-6-4-3-5-7-14/h3-7,13,15H,2,8-12H2,1H3
InChIKey
NQKKTEIOHKETAT-UHFFFAOYSA-N
Synonyms
Ethyl 2-(4-phenylcyclohexyl)acetate Ethyl (trans-4-phenylcyclohexyl)acetate Ethyl 2-((1R,4R)-4-phenylcyclohexyl)acetate Cyclohexaneacetic acid, 4-phenyl-, ethyl ester, trans- 4-PHENYL-CYCLOHEXANEACETIC ACID ETHYL ESTER

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.56
Rotatable bonds
4
H-bond acceptors
2
Molar refractivity
72.39
TPSA
26.3

LogP / Solubility

WLOGP
3.91
MLOGP
3.45
XLogP3
4.4
Consensus LogP
3.92
Log S (ESOL)
-3.82
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.41
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.99
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.44

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

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