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CAS 186543-64-6 LY344864(racemate)HCl molecular structure lightbox
CAS RN: 186543-64-6

LY344864(racemate)HCl

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Batchno.20260614 2mg / 5mg / 25mg / 100mg Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS186543-64-6
  • Purity/Analytical Methods: >99.0%
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186543-64-6 / N-[6-(dimethylamino)-6,7,8,9-tetrahydro-5H-carbazol-3-yl]-4-fluorobenzamide

Standard CAS: 186543-64-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
186543-64-6
Multi CAS
No
Molecular Formula
C21H22FN3O
Molecular Weight
351.400000
Exact Mass
351.174691
SMILES
CN(C)C1CCC2=C(C1)C3=C(N2)C=CC(=C3)NC(=O)C4=CC=C(C=C4)F
InChI
InChI=1S/C21H22FN3O/c1-25(2)16-8-10-20-18(12-16)17-11-15(7-9-19(17)24-20)23-21(26)13-3-5-14(22)6-4-13/h3-7,9,11,16,24H,8,10,12H2,1-2H3,(H,23,26)
InChIKey
GKWHICIUSVVNGX-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
26
Aromatic heavy atom count
15
Fraction Csp3
0.29
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
2
Molar refractivity
102.15
TPSA
48.13

LogP / Solubility

WLOGP
3.98
MLOGP
3.52
XLogP3
3.8
Consensus LogP
3.77
Log S (ESOL)
-4.75
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.31
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.61
Class (SILICOS-IT)
Slightly soluble

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
Yes
Log Kp (skin permeation)
-2.04

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5

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