CAS RN: 114247-06-2
S-(+)-FLUOXETINE HYDROCHLORIDE
Product Availability
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2 package records2 with current stock1 grade group
- Product code: starshine_CAS114247-06-2
- Purity/Analytical Methods: >99.0%
114247-06-2 / (3S)-N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine;hydrochloride
FLUOXETINE HYDROCHLORIDE | Fluoxetine Hcl | Fluctin
Basic Information
CAS
114247-06-2
Multi CAS
Yes
Molecular Formula
C17H19ClF3NO
Molecular Weight
345.800000
Exact Mass
345.110726
SMILES
CNCC[C@@H](C1=CC=CC=C1)OC2=CC=C(C=C2)C(F)(F)F.Cl
InChI
InChI=1S/C17H18F3NO.ClH/c1-21-12-11-16(13-5-3-2-4-6-13)22-15-9-7-14(8-10-15)17(18,19)20;/h2-10,16,21H,11-12H2,1H3;1H/t16-;/m0./s1
InChIKey
GIYXAJPCNFJEHY-NTISSMGPSA-N
Synonyms
FLUOXETINE HYDROCHLORIDE
Fluoxetine Hcl
Fluctin
Adofen
Fluoxeren
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
12
Fraction Csp3
0.29
Rotatable bonds
6
H-bond acceptors
2
H-bond donors
1
Molar refractivity
87.05
TPSA
21.26
LogP / Solubility
WLOGP
4.86
MLOGP
4.29
XLogP3
4.86
Consensus LogP
4.67
Log S (ESOL)
-5.03
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.9
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.66
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.38
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
Safety & Transport
Pictogram(s)
Irritant
Environmental Hazard
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
H400 (100%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]
H410 (100%): Very toxic to aquatic life with long lasting effects [Warning Hazardous to the aquatic environment, long-term hazard]
Precautionary Statement Codes
P264, P270, P273, P301+P317, P330, P391, and P501
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