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CAS 17854-59-0 mepixanox molecular structure lightbox
CAS RN: 17854-59-0

mepixanox

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  • Product code: starshine_CAS17854-59-0
  • Purity/Analytical Methods: >99.0%
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17854-59-0 / 3-methoxy-4-(piperidin-1-ylmethyl)xanthen-9-one

Standard CAS: 17854-59-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
17854-59-0
Multi CAS
No
Molecular Formula
C20H21NO3
Molecular Weight
323.400000
Exact Mass
323.152144
SMILES
COC1=C(C2=C(C=C1)C(=O)C3=CC=CC=C3O2)CN4CCCCC4
InChI
InChI=1S/C20H21NO3/c1-23-17-10-9-15-19(22)14-7-3-4-8-18(14)24-20(15)16(17)13-21-11-5-2-6-12-21/h3-4,7-10H,2,5-6,11-13H2,1H3
InChIKey
PYSOHOOUXFWCFF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
24
Aromatic heavy atom count
14
Fraction Csp3
0.35
Rotatable bonds
3
H-bond acceptors
4
Molar refractivity
95.67
TPSA
42.68

LogP / Solubility

WLOGP
3.94
MLOGP
3.48
XLogP3
3.6
Consensus LogP
3.67
Log S (ESOL)
-4.56
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.06
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.39
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
No
Log Kp (skin permeation)
-1.89

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3

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