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CAS 1166831-68-0 Cyclohexaneacetic acid, 4-[4-[6-(aMinocarbonyl)-3,5-diMethyl-2-pyrazinyl]phenyl]-, Methyl ester, trans- molecular structure lightbox
CAS RN: 1166831-68-0

Cyclohexaneacetic acid, 4-[4-[6-(aMinocarbonyl)-3,5-diMethyl-2-pyrazinyl]phenyl]-, Methyl ester, trans-

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  • Product code: starshine_CAS1166831-68-0
  • Purity/Analytical Methods: >99.0%
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1166831-68-0 / methyl 2-[4-[4-(6-carbamoyl-3,5-dimethylpyrazin-2-yl)phenyl]cyclohexyl]acetate

trans-4-[4-[6-(Aminocarbonyl)-3,5-dimethyl-2-pyrazinyl]phenyl]cyclohexaneacetic acid methyl ester | Methyl 2-((1R,4R)-4-(4-(6-carbamoyl-3,5-dimethylpyrazin-2-yl)phenyl)cyclohexyl)acetate | Cyclohexaneacetic acid, 4-[4-[6-(aminocarbonyl)-3,5-dimethyl-2-pyrazinyl]phenyl]-, methyl ester, trans-

Standard CAS: 1166831-68-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1166831-68-0
Multi CAS
No
Molecular Formula
C22H27N3O3
Molecular Weight
381.500000
Exact Mass
381.205242
SMILES
CC1=C(N=C(C(=N1)C)C(=O)N)C2=CC=C(C=C2)C3CCC(CC3)CC(=O)OC
InChI
InChI=1S/C22H27N3O3/c1-13-20(25-21(22(23)27)14(2)24-13)18-10-8-17(9-11-18)16-6-4-15(5-7-16)12-19(26)28-3/h8-11,15-16H,4-7,12H2,1-3H3,(H2,23,27)
InChIKey
NKBKOPOAVYXFPV-UHFFFAOYSA-N
Synonyms
trans-4-[4-[6-(Aminocarbonyl)-3,5-dimethyl-2-pyrazinyl]phenyl]cyclohexaneacetic acid methyl ester Methyl 2-((1R,4R)-4-(4-(6-carbamoyl-3,5-dimethylpyrazin-2-yl)phenyl)cyclohexyl)acetate Cyclohexaneacetic acid, 4-[4-[6-(aminocarbonyl)-3,5-dimethyl-2-pyrazinyl]phenyl]-, methyl ester, trans- methyl 2-[4-[4-(6-carbamoyl-3,5-dimethylpyrazin-2-yl)phenyl]cyclohexyl]acetate SCHEMBL2259301

Computed Properties

Structural Parameters

Heavy atom count
28
Aromatic heavy atom count
12
Fraction Csp3
0.45
Rotatable bonds
5
H-bond acceptors
5
H-bond donors
1
Molar refractivity
106.79
TPSA
95.17

LogP / Solubility

WLOGP
3.7
MLOGP
3.27
XLogP3
3.5
Consensus LogP
3.49
Log S (ESOL)
-4.52
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.36
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.81
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.42

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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