CAS RN: 2007916-75-6
8-chloro-1,5-naphthyridine-3-carboxylic acid
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4 package records0 with current stock1 grade group
- Product code: starshine_CAS2007916-75-6
- Purity/Analytical Methods: >99.0%
2007916-75-6 / 8-chloro-1,5-naphthyridine-3-carboxylic acid
Basic Information
CAS
2007916-75-6
Multi CAS
No
Molecular Formula
C9H5ClN2O2
Molecular Weight
208.600000
Exact Mass
208.003955
SMILES
C1=CN=C2C=C(C=NC2=C1Cl)C(=O)O
InChI
InChI=1S/C9H5ClN2O2/c10-6-1-2-11-7-3-5(9(13)14)4-12-8(6)7/h1-4H,(H,13,14)
InChIKey
QXSDCSFLTHGMGR-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
10
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
51.51
TPSA
63.08
LogP / Solubility
WLOGP
1.98
MLOGP
1.74
XLogP3
1.4
Consensus LogP
1.71
Log S (ESOL)
-2.84
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.7
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.78
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.59
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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