CAS RN: 173991-06-5
4-Dimethylamino-biphenyl-4-carbaldehyde
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3 package records0 with current stock1 grade group
- Product code: starshine_CAS173991-06-5
- Purity/Analytical Methods: >99.0%
173991-06-5 / 4-[4-(dimethylamino)phenyl]benzaldehyde
Basic Information
CAS
173991-06-5
Multi CAS
No
Molecular Formula
C15H15NO
Molecular Weight
225.280000
Exact Mass
225.115364
SMILES
CN(C)C1=CC=C(C=C1)C2=CC=C(C=C2)C=O
InChI
InChI=1S/C15H15NO/c1-16(2)15-9-7-14(8-10-15)13-5-3-12(11-17)4-6-13/h3-11H,1-2H3
InChIKey
CPIVRXYXECSDDK-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
12
Fraction Csp3
0.13
Rotatable bonds
3
H-bond acceptors
2
Molar refractivity
71.59
TPSA
20.31
LogP / Solubility
WLOGP
3.23
MLOGP
2.85
XLogP3
3.4
Consensus LogP
3.16
Log S (ESOL)
-3.6
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.74
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.17
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)
-1.8
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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