CAS RN: 90381-43-4
7-methoxy-2-naphthonitrile
Product Availability
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4 package records0 with current stock2 grade groups
- Product code: starshine_CAS90381-43-4
- Purity/Analytical Methods: >99.0%
90381-43-4 / 7-methoxynaphthalene-2-carbonitrile
Basic Information
CAS
90381-43-4
Multi CAS
No
Molecular Formula
C12H9NO
Molecular Weight
183.210000
Exact Mass
183.068414
InChI
InChI=1S/C12H9NO/c1-14-12-5-4-10-3-2-9(8-13)6-11(10)7-12/h2-7H,1H3
InChIKey
JYNOVHIIZNWROY-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
10
Fraction Csp3
0.08
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
55.22
TPSA
33.02
LogP / Solubility
WLOGP
2.72
MLOGP
2.39
XLogP3
3.2
Consensus LogP
2.77
Log S (ESOL)
-3.15
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.03
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.23
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)
-1.91
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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