CAS RN: 205309-81-5
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2 package records0 with current stock1 grade group
- Product code: starshine_CAS205309-81-5
- Purity/Analytical Methods: >99.0%
205309-81-5 / (2S,3S)-2-amino-3-phenylmethoxybutanedioic acid
Basic Information
CAS
205309-81-5
Multi CAS
No
Molecular Formula
C11H13NO5
Molecular Weight
239.220000
Exact Mass
239.079373
SMILES
C1=CC=C(C=C1)CO[C@@H]([C@@H](C(=O)O)N)C(=O)O
InChI
InChI=1S/C11H13NO5/c12-8(10(13)14)9(11(15)16)17-6-7-4-2-1-3-5-7/h1-5,8-9H,6,12H2,(H,13,14)(H,15,16)/t8-,9-/m0/s1
InChIKey
BYOBCYXURWDEDS-IUCAKERBSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.27
Rotatable bonds
6
H-bond acceptors
4
H-bond donors
3
Molar refractivity
58.27
TPSA
109.85
LogP / Solubility
WLOGP
0.07
MLOGP
0.06
XLogP3
-2.4
Consensus LogP
-0.76
Log S (ESOL)
-1.23
Class (ESOL)
Soluble
Log S (Ali)
-1.57
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.99
Class (SILICOS-IT)
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)
-4.13
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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