CAS RN: 282100-80-5
BOC-L-TYROSINOL 97
Product Availability
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2 package records2 with current stock1 grade group
- Product code: starshine_CAS282100-80-5
- Purity/Analytical Methods: >99.0%
282100-80-5 / tert-butyl N-[1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]carbamate
Basic Information
CAS
282100-80-5
Multi CAS
Yes
Molecular Formula
C14H21NO4
Molecular Weight
267.320000
Exact Mass
267.147058
InChI
InChI=1S/C14H21NO4/c1-14(2,3)19-13(18)15-11(9-16)8-10-4-6-12(17)7-5-10/h4-7,11,16-17H,8-9H2,1-3H3,(H,15,18)
InChIKey
KMVXZPOLHFZPKW-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
3
Molar refractivity
72.05
TPSA
78.79
LogP / Solubility
WLOGP
1.82
MLOGP
1.61
XLogP3
1.9
Consensus LogP
1.78
Log S (ESOL)
-2.61
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.07
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.39
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.06
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2
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