CAS RN: 1443353-89-6
3-fluoro-4-(pyrrolidin-1-ylmethyl)benzaldehyde
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- Product code: starshine_CAS1443353-89-6
- Purity/Analytical Methods: >99.0%
1443353-89-6 / 3-fluoro-4-(pyrrolidin-1-ylmethyl)benzaldehyde
Basic Information
CAS
1443353-89-6
Multi CAS
No
Molecular Formula
C12H14FNO
Molecular Weight
207.240000
Exact Mass
207.105942
SMILES
C1CCN(C1)CC2=C(C=C(C=C2)C=O)F
InChI
InChI=1S/C12H14FNO/c13-12-7-10(9-15)3-4-11(12)8-14-5-1-2-6-14/h3-4,7,9H,1-2,5-6,8H2
InChIKey
FOAWUXYBDBSTKD-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.42
Rotatable bonds
3
H-bond acceptors
2
Molar refractivity
56.3
TPSA
20.31
LogP / Solubility
WLOGP
2.23
MLOGP
1.97
XLogP3
1.8
Consensus LogP
2
Log S (ESOL)
-2.63
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.87
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.22
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.4
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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