CAS RN: 125441-05-6
L-TYROSINE ALLYL ESTER P-TOLUENESULFONATE SALT
Product Availability
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3 package records1 with current stock2 grade groups
- Product code: starshine_CAS125441-05-6
- Purity/Analytical Methods: >99.0%
125441-05-6 / 4-methylbenzenesulfonic acid;prop-2-enyl (2S)-2-amino-3-(4-hydroxyphenyl)propanoate
Basic Information
CAS
125441-05-6
Multi CAS
No
Molecular Formula
C19H23NO6S
Molecular Weight
393.500000
Exact Mass
393.124609
SMILES
CC1=CC=C(C=C1)S(=O)(=O)O.C=CCOC(=O)[C@H](CC1=CC=C(C=C1)O)N
InChI
InChI=1S/C12H15NO3.C7H8O3S/c1-2-7-16-12(15)11(13)8-9-3-5-10(14)6-4-9;1-6-2-4-7(5-3-6)11(8,9)10/h2-6,11,14H,1,7-8,13H2;2-5H,1H3,(H,8,9,10)/t11-;/m0./s1
InChIKey
MPNOOYSRGYNTIE-MERQFXBCSA-N
Computed Properties
Structural Parameters
Heavy atom count
27
Aromatic heavy atom count
12
Fraction Csp3
0.21
Rotatable bonds
6
H-bond acceptors
6
H-bond donors
3
Molar refractivity
101.94
TPSA
126.92
LogP / Solubility
WLOGP
2.23
MLOGP
1.99
XLogP3
2.23
Consensus LogP
2.15
Log S (ESOL)
-3.62
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.4
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.79
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.53
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3
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- Product Code: starshine_CAS125455-62-1
- Purity/Analytical method: >99.0%
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