CAS RN: 3839-19-8
4-CYANO-1-NAPHTHOIC ACID
Product Availability
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3 package records0 with current stock1 grade group
- Product code: starshine_CAS3839-19-8
- Purity/Analytical Methods: >99.0%
3839-19-8 / 4-cyanonaphthalene-1-carboxylic acid
Basic Information
CAS
3839-19-8
Multi CAS
No
Molecular Formula
C12H7NO2
Molecular Weight
197.190000
Exact Mass
197.047678
InChI
InChI=1S/C12H7NO2/c13-7-8-5-6-11(12(14)15)10-4-2-1-3-9(8)10/h1-6H,(H,14,15)
InChIKey
MUWSJAJQTNFZAN-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
10
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
55.62
TPSA
61.09
LogP / Solubility
WLOGP
2.41
MLOGP
2.12
XLogP3
2.8
Consensus LogP
2.44
Log S (ESOL)
-3.01
Class (ESOL)
Poorly soluble
Log S (Ali)
-2.92
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.06
Class (SILICOS-IT)
Poorly 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)
-2.21
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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