CAS RN: 2253733-10-5
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- Product code: starshine_CAS2253733-10-5
- Purity/Analytical Methods: >99.0%
2253733-10-5 / (2R)-2-amino-3-[(7-hydroxy-2-oxochromene-3-carbonyl)amino]propanoic acid;hydrochloride
Basic Information
CAS
2253733-10-5
Multi CAS
No
Molecular Formula
C13H13ClN2O6
Molecular Weight
328.700000
Exact Mass
328.046214
SMILES
C1=CC2=C(C=C1O)OC(=O)C(=C2)C(=O)NC[C@H](C(=O)O)N.Cl
InChI
InChI=1S/C13H12N2O6.ClH/c14-9(12(18)19)5-15-11(17)8-3-6-1-2-7(16)4-10(6)21-13(8)20;/h1-4,9,16H,5,14H2,(H,15,17)(H,18,19);1H/t9-;/m1./s1
InChIKey
PLVOEKQNBIXHDI-SBSPUUFOSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
10
Fraction Csp3
0.15
Rotatable bonds
4
H-bond acceptors
6
H-bond donors
4
Molar refractivity
79.34
TPSA
142.86
LogP / Solubility
WLOGP
0.06
MLOGP
0.07
XLogP3
0.06
Consensus LogP
0.06
Log S (ESOL)
-1.99
Class (ESOL)
Soluble
Log S (Ali)
-2.3
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.33
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
Low
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)
-4.68
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
No
Egan
No
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
3
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