CAS RN: 80971-82-0
BOC-TYR(AC)-OH
Product Availability
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS80971-82-0
- Purity/Analytical Methods: >99.0%
80971-82-0 / (2S)-3-(4-acetyloxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
Basic Information
CAS
80971-82-0
Multi CAS
Yes
Molecular Formula
C16H21NO6
Molecular Weight
323.340000
Exact Mass
323.136887
InChI
InChI=1S/C16H21NO6/c1-10(18)22-12-7-5-11(6-8-12)9-13(14(19)20)17-15(21)23-16(2,3)4/h5-8,13H,9H2,1-4H3,(H,17,21)(H,19,20)/t13-/m0/s1
InChIKey
SDJFTIPPLLFDSG-ZDUSSCGKSA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
6
Fraction Csp3
0.44
Rotatable bonds
5
H-bond acceptors
5
H-bond donors
2
Molar refractivity
82.25
TPSA
101.93
LogP / Solubility
WLOGP
2.13
MLOGP
1.89
XLogP3
1.6
Consensus LogP
1.87
Log S (ESOL)
-3.05
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.75
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.13
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.18
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
3
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