CAS RN: 189691-53-0
1,2-Benzenedicarbonitrile, 4-(4-aminophenoxy)-
Product Availability
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2 package records1 with current stock1 grade group
- Product code: starshine_CAS189691-53-0
- Purity/Analytical Methods: >99.0%
189691-53-0 / 4-(4-aminophenoxy)benzene-1,2-dicarbonitrile
Basic Information
CAS
189691-53-0
Multi CAS
No
Molecular Formula
C14H9N3O
Molecular Weight
235.240000
Exact Mass
235.074562
SMILES
C1=CC(=CC=C1N)OC2=CC(=C(C=C2)C#N)C#N
InChI
InChI=1S/C14H9N3O/c15-8-10-1-4-14(7-11(10)9-16)18-13-5-2-12(17)3-6-13/h1-7H,17H2
InChIKey
VBCXQKMINMOFDB-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
12
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
66.8
TPSA
82.83
LogP / Solubility
WLOGP
2.8
MLOGP
2.47
XLogP3
2.2
Consensus LogP
2.49
Log S (ESOL)
-3.43
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.51
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.76
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.16
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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