CAS RN: 1421-14-3
propyl 4-diethylcarbamoylmethoxy-3-methoxyphenylacetate
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS1421-14-3
- Purity/Analytical Methods: >99.0%
1421-14-3 / propyl 2-[4-[2-(diethylamino)-2-oxoethoxy]-3-methoxyphenyl]acetate
Basic Information
CAS
1421-14-3
Multi CAS
No
Molecular Formula
C18H27NO5
Molecular Weight
337.400000
Exact Mass
337.188923
SMILES
CCCOC(=O)CC1=CC(=C(C=C1)OCC(=O)N(CC)CC)OC
InChI
InChI=1S/C18H27NO5/c1-5-10-23-18(21)12-14-8-9-15(16(11-14)22-4)24-13-17(20)19(6-2)7-3/h8-9,11H,5-7,10,12-13H2,1-4H3
InChIKey
KEJXLQUPYHWCNM-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
24
Aromatic heavy atom count
6
Fraction Csp3
0.56
Rotatable bonds
10
H-bond acceptors
5
Molar refractivity
91.37
TPSA
65.07
LogP / Solubility
WLOGP
2.44
MLOGP
2.16
XLogP3
2.8
Consensus LogP
2.47
Log S (ESOL)
-2.99
Class (ESOL)
Moderately soluble
Log S (Ali)
-4.09
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.08
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.05
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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