CAS RN: 1563601-55-7
(S)-1-(5-fluoro-2-((4-methoxybenzyl)oxy)phenyl)ethan-1-amine
Product Availability
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4 package records0 with current stock1 grade group
- Product code: starshine_CAS1563601-55-7
- Purity/Analytical Methods: >99.0%
1563601-55-7 / (1S)-1-[5-fluoro-2-[(4-methoxyphenyl)methoxy]phenyl]ethanamine
Basic Information
CAS
1563601-55-7
Multi CAS
No
Molecular Formula
C16H18FNO2
Molecular Weight
275.320000
Exact Mass
275.132157
SMILES
C[C@@H](C1=C(C=CC(=C1)F)OCC2=CC=C(C=C2)OC)N
InChI
InChI=1S/C16H18FNO2/c1-11(18)15-9-13(17)5-8-16(15)20-10-12-3-6-14(19-2)7-4-12/h3-9,11H,10,18H2,1-2H3/t11-/m0/s1
InChIKey
NFZQRBLOCNIWHY-NSHDSACASA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
12
Fraction Csp3
0.25
Rotatable bonds
5
H-bond acceptors
3
H-bond donors
1
Molar refractivity
76.33
TPSA
44.48
LogP / Solubility
WLOGP
3.43
MLOGP
3.03
XLogP3
2.7
Consensus LogP
3.05
Log S (ESOL)
-3.82
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.3
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.9
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.96
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2
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