CAS RN: 1345614-59-6
AM-095
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2 package records0 with current stock1 grade group
- Product code: starshine_CAS1345614-59-6
- Purity/Analytical Methods: >99.0%
1345614-59-6 / sodium 2-[4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenyl]phenyl]acetate
Basic Information
CAS
1345614-59-6
Multi CAS
No
Molecular Formula
C27H23N2NaO5
Molecular Weight
478.500000
Exact Mass
478.150466
SMILES
CC1=NOC(=C1NC(=O)O[C@H](C)C2=CC=CC=C2)C3=CC=C(C=C3)C4=CC=C(C=C4)CC(=O)[O-].[Na+]
InChI
InChI=1S/C27H24N2O5.Na/c1-17-25(28-27(32)33-18(2)20-6-4-3-5-7-20)26(34-29-17)23-14-12-22(13-15-23)21-10-8-19(9-11-21)16-24(30)31;/h3-15,18H,16H2,1-2H3,(H,28,32)(H,30,31);/q;+1/p-1/t18-;/m1./s1
InChIKey
BDKDADFSIDCQGB-GMUIIQOCSA-M
Computed Properties
Structural Parameters
Heavy atom count
35
Aromatic heavy atom count
23
Fraction Csp3
0.15
Rotatable bonds
7
H-bond acceptors
6
H-bond donors
1
Molar refractivity
125.78
TPSA
104.49
LogP / Solubility
WLOGP
1.92
MLOGP
1.73
XLogP3
1.92
Consensus LogP
1.86
Log S (ESOL)
-4.04
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.87
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.21
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.27
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5
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