![CAS 874908-14-2 2-Ethoxy-4-[2-[[1-[2-(3-hydroxy-1-piperidinyl)phenyl]-3-methylbutyl]amino]-2-oxoethyl]benzoic Acid molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/874908-14-2.gif)
CAS RN: 874908-14-2
2-Ethoxy-4-[2-[[1-[2-(3-hydroxy-1-piperidinyl)phenyl]-3-methylbutyl]amino]-2-oxoethyl]benzoic Acid
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4 package records3 with current stock2 grade groups
- Product code: starshine_CAS874908-14-2
- Purity/Analytical Methods: >99.0%
874908-14-2 / 2-ethoxy-4-[2-[[(1S)-1-[2-[(3R)-3-hydroxypiperidin-1-yl]phenyl]-3-methylbutyl]amino]-2-oxoethyl]benzoic acid
Basic Information
CAS
874908-14-2
Multi CAS
Yes
Molecular Formula
C27H36N2O5
Molecular Weight
468.600000
Exact Mass
468.262422
InChI
InChI=1S/C27H36N2O5/c1-4-34-25-15-19(11-12-22(25)27(32)33)16-26(31)28-23(14-18(2)3)21-9-5-6-10-24(21)29-13-7-8-20(30)17-29/h5-6,9-12,15,18,20,23,30H,4,7-8,13-14,16-17H2,1-3H3,(H,28,31)(H,32,33)
InChIKey
OBMAZJVHPAVADF-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
34
Aromatic heavy atom count
12
Fraction Csp3
0.48
Rotatable bonds
10
H-bond acceptors
5
H-bond donors
3
Molar refractivity
132.51
TPSA
99.1
LogP / Solubility
WLOGP
4.19
MLOGP
3.72
XLogP3
4.2
Consensus LogP
4.04
Log S (ESOL)
-4.99
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.43
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.38
Class (SILICOS-IT)
Insoluble
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)
-2.6
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5
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