CAS RN: 1351758-37-6
RR6
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2 package records0 with current stock1 grade group
- Product code: starshine_CAS1351758-37-6
- Purity/Analytical Methods: >99.0%
1351758-37-6 / (2R)-2,4-dihydroxy-3,3-dimethyl-N-(3-oxo-4-phenylbutyl)butanamide
Basic Information
CAS
1351758-37-6
Multi CAS
No
Molecular Formula
C16H23NO4
Molecular Weight
293.360000
Exact Mass
293.162708
SMILES
CC(C)(CO)[C@H](C(=O)NCCC(=O)CC1=CC=CC=C1)O
InChI
InChI=1S/C16H23NO4/c1-16(2,11-18)14(20)15(21)17-9-8-13(19)10-12-6-4-3-5-7-12/h3-7,14,18,20H,8-11H2,1-2H3,(H,17,21)/t14-/m0/s1
InChIKey
PTVUGLNOPRZQEY-AWEZNQCLSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
8
H-bond acceptors
4
H-bond donors
3
Molar refractivity
79.65
TPSA
86.63
LogP / Solubility
WLOGP
0.68
MLOGP
0.61
XLogP3
0.7
Consensus LogP
0.66
Log S (ESOL)
-1.77
Class (ESOL)
Soluble
Log S (Ali)
-2.46
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.09
Class (SILICOS-IT)
Poorly 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)
-4.02
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
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