CAS RN: 148901-68-2
(E)-3-[2-Cyclopropyl-4-(4-fluorophenyl)-3-quinolinyl-2-propenal
Product Availability
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2 package records0 with current stock2 grade groups
- Product code: starshine_CAS148901-68-2
- Purity/Analytical Methods: >99.0%
148901-68-2 / (E)-3-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]prop-2-enal
Basic Information
CAS
148901-68-2
Multi CAS
No
Molecular Formula
C21H16FNO
Molecular Weight
317.400000
Exact Mass
317.121592
SMILES
C1CC1C2=NC3=CC=CC=C3C(=C2/C=C/C=O)C4=CC=C(C=C4)F
InChI
InChI=1S/C21H16FNO/c22-16-11-9-14(10-12-16)20-17-4-1-2-6-19(17)23-21(15-7-8-15)18(20)5-3-13-24/h1-6,9-13,15H,7-8H2/b5-3+
InChIKey
WULPWIFGZFQFEQ-HWKANZROSA-N
Computed Properties
Structural Parameters
Heavy atom count
24
Aromatic heavy atom count
16
Fraction Csp3
0.14
Rotatable bonds
4
H-bond acceptors
2
Molar refractivity
94.21
TPSA
29.96
LogP / Solubility
WLOGP
5.13
MLOGP
4.53
XLogP3
4.4
Consensus LogP
4.69
Log S (ESOL)
-5.27
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.87
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.46
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.01
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3
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