CAS RN: 182417-07-8
4-(p-tolyloxy)phthalonitrile
Product Availability
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4 package records0 with current stock1 grade group
- Product code: starshine_CAS182417-07-8
- Purity/Analytical Methods: >99.0%
182417-07-8 / 4-(4-methylphenoxy)benzene-1,2-dicarbonitrile
Basic Information
CAS
182417-07-8
Multi CAS
No
Molecular Formula
C15H10N2O
Molecular Weight
234.250000
Exact Mass
234.079313
SMILES
CC1=CC=C(C=C1)OC2=CC(=C(C=C2)C#N)C#N
InChI
InChI=1S/C15H10N2O/c1-11-2-5-14(6-3-11)18-15-7-4-12(9-16)13(8-15)10-17/h2-8H,1H3
InChIKey
PBURVCRHUSMFTJ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
12
Fraction Csp3
0.07
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
67.13
TPSA
56.81
LogP / Solubility
WLOGP
3.53
MLOGP
3.11
XLogP3
3.3
Consensus LogP
3.31
Log S (ESOL)
-3.88
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.03
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.35
Class (SILICOS-IT)
Slightly 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)
-1.64
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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