CAS RN: 1160182-46-6
2-(4-Bromo-3-formylphenoxy)-benzonitrile
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- Product code: starshine_CAS1160182-46-6
- Purity/Analytical Methods: >99.0%
1160182-46-6 / 2-(4-bromo-3-formylphenoxy)benzonitrile
2-(4-Bromo-3-formylphenoxy)benzonitrile | MFCD31555218 | SCHEMBL30659878
Basic Information
CAS
1160182-46-6
Multi CAS
No
Molecular Formula
C14H8BrNO2
Molecular Weight
302.120000
Exact Mass
300.973840
SMILES
C1=CC=C(C(=C1)C#N)OC2=CC(=C(C=C2)Br)C=O
InChI
InChI=1S/C14H8BrNO2/c15-13-6-5-12(7-11(13)9-17)18-14-4-2-1-3-10(14)8-16/h1-7,9H
InChIKey
SOYRVFWKJAAXNT-UHFFFAOYSA-N
Synonyms
2-(4-Bromo-3-formylphenoxy)benzonitrile
MFCD31555218
SCHEMBL30659878
DTXSID101277663
BS-52296
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
12
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
70.76
TPSA
50.09
LogP / Solubility
WLOGP
3.93
MLOGP
3.47
XLogP3
3.3
Consensus LogP
3.57
Log S (ESOL)
-4.48
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.87
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.24
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.78
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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