CAS RN: 104890-70-2
DMU2139
Product Availability
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4 package records4 with current stock2 grade groups
- Product code: starshine_CAS104890-70-2
- Purity/Analytical Methods: >99.0%
104890-70-2 / (E)-1-(6-methoxynaphthalen-2-yl)-3-pyridin-3-ylprop-2-en-1-one
DMU2139 | (E)-1-(6-Methoxynaphthalen-2-yl)-3-pyridin-3-ylprop-2-en-1-one | (E/Z)-DMU2139
Basic Information
CAS
104890-70-2
Multi CAS
Yes
Molecular Formula
C19H15NO2
Molecular Weight
289.300000
Exact Mass
289.110279
SMILES
COC1=CC2=C(C=C1)C=C(C=C2)C(=O)/C=C/C3=CN=CC=C3
InChI
InChI=1S/C19H15NO2/c1-22-18-8-7-15-11-17(6-5-16(15)12-18)19(21)9-4-14-3-2-10-20-13-14/h2-13H,1H3/b9-4+
InChIKey
MPDPEUALCUWORP-RUDMXATFSA-N
Synonyms
DMU2139
(E)-1-(6-Methoxynaphthalen-2-yl)-3-pyridin-3-ylprop-2-en-1-one
(E/Z)-DMU2139
(E)-1-(6-methoxynaphthalen-2-yl)-3-(pyridin-3-yl)prop-2-en-1-one
CHEMBL4092737
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
16
Fraction Csp3
0.05
Rotatable bonds
4
H-bond acceptors
3
Molar refractivity
88.1
TPSA
39.19
LogP / Solubility
WLOGP
4.14
MLOGP
3.65
XLogP3
3.8
Consensus LogP
3.86
Log S (ESOL)
-4.52
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.92
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.46
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.55
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
2.5
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![CAS 104901-05-5 [2S,(-)]-2β-(3-Furanyl)-6β-(β-D-glucopyranosyloxy)-1,4,4aα,5,6,6a,9,10,10aα,10b-decahydro-9α-hydroxy-6aα,10bβ-dimethyl-4-oxo-2H-naphtho[2,1-c]pyran-7-carboxylic acid methyl ester molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/104901-05-5.gif)
