CAS RN: 109437-62-9
4-(1,3-dihydroisoindol-2-yl)benzaldehyde
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- Product code: starshine_CAS109437-62-9
- Purity/Analytical Methods: >99.0%
109437-62-9 / 4-(1,3-dihydroisoindol-2-yl)benzaldehyde
4-(Isoindolin-2-yl)benzaldehyde | 4-(1,3-dihydro-2H-isoindol-2-yl)benzaldehyde | ALDH1A inhibitor 673A
Basic Information
CAS
109437-62-9
Multi CAS
No
Molecular Formula
C15H13NO
Molecular Weight
223.270000
Exact Mass
223.099714
SMILES
C1C2=CC=CC=C2CN1C3=CC=C(C=C3)C=O
InChI
InChI=1S/C15H13NO/c17-11-12-5-7-15(8-6-12)16-9-13-3-1-2-4-14(13)10-16/h1-8,11H,9-10H2
InChIKey
GSAVXYHVHQTGEA-UHFFFAOYSA-N
Synonyms
4-(Isoindolin-2-yl)benzaldehyde
4-(1,3-dihydro-2H-isoindol-2-yl)benzaldehyde
ALDH1A inhibitor 673A
4-(1,3-dihydroisoindol-2-yl)benzaldehyde
MFCD02904606
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
12
Fraction Csp3
0.13
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
68.16
TPSA
20.31
LogP / Solubility
WLOGP
3.02
MLOGP
2.66
XLogP3
2.6
Consensus LogP
2.76
Log S (ESOL)
-3.52
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.57
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.86
Class (SILICOS-IT)
Poorly 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)
-1.94
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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