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CAS 359625-79-9 MIN-101 molecular structure lightbox
CAS RN: 359625-79-9

MIN-101

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Batchno.20250211 5mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS359625-79-9
  • Purity/Analytical Methods: >99.0%
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359625-79-9 / 2-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one

Standard CAS: 359625-79-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
359625-79-9
Multi CAS
No
Molecular Formula
C22FH23N2O2
Molecular Weight
366.400000
Exact Mass
366.174356
InChI
InChI=1S/C22H23FN2O2/c23-19-7-5-17(6-8-19)21(26)15-24-11-9-16(10-12-24)13-25-14-18-3-1-2-4-20(18)22(25)27/h1-8,16H,9-15H2
InChIKey
RNRYULFRLCBRQS-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
27
Aromatic heavy atom count
12
Fraction Csp3
0.36
Rotatable bonds
5
H-bond acceptors
3
Molar refractivity
101.08
TPSA
40.62

LogP / Solubility

WLOGP
3.38
MLOGP
2.99
XLogP3
3.2
Consensus LogP
3.19
Log S (ESOL)
-4.24
Class (ESOL)
Slightly soluble
Log S (Ali)
-5
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.44
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)
-2.56

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3

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