CAS RN: 1031063-36-1
DMU2105
Product Availability
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4 package records4 with current stock1 grade group
- Product code: starshine_CAS1031063-36-1
- Purity/Analytical Methods: >99.0%
1031063-36-1 / (E)-3-naphthalen-2-yl-1-pyridin-3-ylprop-2-en-1-one
DMU2105 | (E)-3-naphthalen-2-yl-1-pyridin-3-ylprop-2-en-1-one | (E/Z)-DMU2105
Basic Information
CAS
1031063-36-1
Multi CAS
Yes
Molecular Formula
C18H13NO
Molecular Weight
259.300000
Exact Mass
259.099714
SMILES
C1=CC=C2C=C(C=CC2=C1)/C=C/C(=O)C3=CN=CC=C3
InChI
InChI=1S/C18H13NO/c20-18(17-6-3-11-19-13-17)10-8-14-7-9-15-4-1-2-5-16(15)12-14/h1-13H/b10-8+
InChIKey
VWBDGXJRQZDLRV-CSKARUKUSA-N
Synonyms
DMU2105
(E)-3-naphthalen-2-yl-1-pyridin-3-ylprop-2-en-1-one
(E/Z)-DMU2105
CHEMBL4059677
(E)-3-(naphthalen-2-yl)-1-(pyridin-3-yl)prop-2-en-1-one
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
16
Rotatable bonds
3
H-bond acceptors
2
Molar refractivity
81.55
TPSA
29.96
LogP / Solubility
WLOGP
4.13
MLOGP
3.64
XLogP3
3.9
Consensus LogP
3.89
Log S (ESOL)
-4.44
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.67
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.13
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)
-1.37
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
1.5
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