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CAS RN: 1432794-98-3
1-(5-fluoropentyl)-1H-indole-3-carboxylic acid
Product Availability
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2 package records0 with current stock2 grade groups
- Product code: starshine_CAS1432794-98-3
- Purity/Analytical Methods: >99.0%
1432794-98-3 / 1-(5-fluoropentyl)indole-3-carboxylic acid
Basic Information
CAS
1432794-98-3
Multi CAS
No
Molecular Formula
C14H16FNO2
Molecular Weight
249.280000
Exact Mass
249.116507
SMILES
C1=CC=C2C(=C1)C(=CN2CCCCCF)C(=O)O
InChI
InChI=1S/C14H16FNO2/c15-8-4-1-5-9-16-10-12(14(17)18)11-6-2-3-7-13(11)16/h2-3,6-7,10H,1,4-5,8-9H2,(H,17,18)
InChIKey
DYLIZXRQZRUDLA-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
9
Fraction Csp3
0.36
Rotatable bonds
6
H-bond acceptors
2
H-bond donors
1
Molar refractivity
68.72
TPSA
42.23
LogP / Solubility
WLOGP
3.48
MLOGP
3.07
XLogP3
2.9
Consensus LogP
3.15
Log S (ESOL)
-3.55
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.12
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.89
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)
-1.77
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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