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CAS 1199589-74-6 5-Fluoro Risperidone molecular structure lightbox
CAS RN: 1199589-74-6

5-Fluoro Risperidone

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Batchno.20250809 25mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS1199589-74-6
  • Purity/Analytical Methods: >99.0%
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1199589-74-6 / 3-[2-[4-(5-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one

5-Fluororisperidone | UNII-JK7A3TF01W | JK7A3TF01W

Standard CAS: 1199589-74-6 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1199589-74-6
Multi CAS
Yes
Molecular Formula
C23H27FN4O2
Molecular Weight
410.500000
Exact Mass
410.211804
SMILES
CC1=C(C(=O)N2CCCCC2=N1)CCN3CCC(CC3)C4=NOC5=C4C=C(C=C5)F
InChI
InChI=1S/C23H27FN4O2/c1-15-18(23(29)28-10-3-2-4-21(28)25-15)9-13-27-11-7-16(8-12-27)22-19-14-17(24)5-6-20(19)30-26-22/h5-6,14,16H,2-4,7-13H2,1H3
InChIKey
YNIYHYADOBEXLE-UHFFFAOYSA-N
Synonyms
5-Fluororisperidone UNII-JK7A3TF01W JK7A3TF01W Risperidone specified impurity D [EP] 3-(2-(4-(5-Fluoro-1,2-benzisoxazol-3-yl)piperidin-1-yl)ethyl)-2-methyl-6,7,8,9-tetrahydro-4H-pyrido(1,2-a)pyrimidin-4-one

Computed Properties

Structural Parameters

Heavy atom count
30
Aromatic heavy atom count
15
Fraction Csp3
0.52
Rotatable bonds
4
H-bond acceptors
6
Molar refractivity
112.26
TPSA
64.16

LogP / Solubility

WLOGP
3.59
MLOGP
3.18
XLogP3
2.7
Consensus LogP
3.16
Log S (ESOL)
-4.75
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.52
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.79
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.67

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5

Safety & Transport

Pictogram(s)
Acute Toxic
Signal
Danger
GHS Hazard Statements
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]
Precautionary Statement Codes
P264, P270, P301+P316, P321, P330, P405, and P501

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