CAS RN: 2253733-11-6
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- Product code: starshine_CAS2253733-11-6
- Purity/Analytical Methods: >99.0%
2253733-11-6 / (2R)-2-amino-3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propanoic acid;hydrochloride
Basic Information
CAS
2253733-11-6
Multi CAS
No
Molecular Formula
C9H10ClN5O5
Molecular Weight
303.660000
Exact Mass
303.037046
SMILES
C1=C(C2=NON=C2C(=C1)[N+](=O)[O-])NC[C@H](C(=O)O)N.Cl
InChI
InChI=1S/C9H9N5O5.ClH/c10-4(9(15)16)3-11-5-1-2-6(14(17)18)8-7(5)12-19-13-8;/h1-2,4,11H,3,10H2,(H,15,16);1H/t4-;/m1./s1
InChIKey
NKFVSANWNYYLLB-PGMHMLKASA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
9
Fraction Csp3
0.22
Rotatable bonds
5
H-bond acceptors
8
H-bond donors
3
Molar refractivity
69.81
TPSA
157.41
LogP / Solubility
WLOGP
0.38
MLOGP
0.34
XLogP3
0.38
Consensus LogP
0.37
Log S (ESOL)
-1.96
Class (ESOL)
Soluble
Log S (Ali)
-2.32
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.55
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)
-4.3
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2
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