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CAS 161491-04-9 Halcinonide molecular structure lightbox
CAS RN: 161491-04-9

Halcinonide

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Batchno.20260406 5mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS161491-04-9
  • Purity/Analytical Methods: >99.0%
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161491-04-9 / N-[(1S,2S)-1-hydroxy-3-morpholin-4-yl-1-phenylpropan-2-yl]decanamide;hydrochloride

Standard CAS: 161491-04-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
161491-04-9
Multi CAS
No
Molecular Formula
C23H39ClN2O3
Molecular Weight
427.000000
Exact Mass
426.264921
SMILES
CCCCCCCCCC(=O)N[C@@H](CN1CCOCC1)[C@H](C2=CC=CC=C2)O.Cl
InChI
InChI=1S/C23H38N2O3.ClH/c1-2-3-4-5-6-7-11-14-22(26)24-21(19-25-15-17-28-18-16-25)23(27)20-12-9-8-10-13-20;/h8-10,12-13,21,23,27H,2-7,11,14-19H2,1H3,(H,24,26);1H/t21-,23-;/m0./s1
InChIKey
HVJHJOYQTSEKPK-IUQUCOCYSA-N

Computed Properties

Structural Parameters

Heavy atom count
29
Aromatic heavy atom count
6
Fraction Csp3
0.7
Rotatable bonds
13
H-bond acceptors
4
H-bond donors
2
Molar refractivity
120.45
TPSA
61.8

LogP / Solubility

WLOGP
4.1
MLOGP
3.63
XLogP3
4.1
Consensus LogP
3.94
Log S (ESOL)
-4.37
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.02
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.4
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.41

Drug-likeness / Medicinal Chemistry

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

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