CAS RN: 7315-96-0
naphthalene-1,5-dicarboxylic acid
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2 package records0 with current stock1 grade group
- Product code: starshine_CAS7315-96-0
- Purity/Analytical Methods: >99.0%
7315-96-0 / naphthalene-1,5-dicarboxylic acid
Basic Information
CAS
7315-96-0
Multi CAS
No
Molecular Formula
C12H8O4
Molecular Weight
216.190000
Exact Mass
216.042259
InChI
InChI=1S/C12H8O4/c13-11(14)9-5-1-3-7-8(9)4-2-6-10(7)12(15)16/h1-6H,(H,13,14)(H,15,16)
InChIKey
DFFZOPXDTCDZDP-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
10
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
2
Molar refractivity
57.87
TPSA
74.6
LogP / Solubility
WLOGP
2.24
MLOGP
1.97
XLogP3
2
Consensus LogP
2.07
Log S (ESOL)
-2.92
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.95
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.16
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.45
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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