CAS RN: 1017125-85-7
1-(2′-FLUORO)PHENYL-1,2,3,4-TETRAHYDRO-ISOQUINOLINE
Product Availability
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3 package records2 with current stock1 grade group
- Product code: starshine_CAS1017125-85-7
- Purity/Analytical Methods: >99.0%
1017125-85-7 / 1-(2-fluorophenyl)-1,2,3,4-tetrahydroisoquinoline
1-(2-fluorophenyl)-1,2,3,4-tetrahydroisoquinoline | MFCD02179249 | 1-(2'-FLUORO)PHENYL-1,2,3,4-TETRAHYDRO-ISOQUINOLINE
Basic Information
CAS
1017125-85-7
Multi CAS
No
Molecular Formula
C15H14FN
Molecular Weight
227.280000
Exact Mass
227.111028
SMILES
C1CNC(C2=CC=CC=C21)C3=CC=CC=C3F
InChI
InChI=1S/C15H14FN/c16-14-8-4-3-7-13(14)15-12-6-2-1-5-11(12)9-10-17-15/h1-8,15,17H,9-10H2
InChIKey
WTLVIBQCSXFNNQ-UHFFFAOYSA-N
Synonyms
1-(2-fluorophenyl)-1,2,3,4-tetrahydroisoquinoline
MFCD02179249
1-(2'-FLUORO)PHENYL-1,2,3,4-TETRAHYDRO-ISOQUINOLINE
SCHEMBL6639476
SCHEMBL27928028
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
12
Fraction Csp3
0.2
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
66.39
TPSA
12.03
LogP / Solubility
WLOGP
3.06
MLOGP
2.7
XLogP3
3.1
Consensus LogP
2.95
Log S (ESOL)
-3.63
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.63
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.8
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)
-1.93
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
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